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NCID-ZINC05371812

 MMsINC code: MMs02456212
Type: Ionized
Formula: C29H36NO10+
SMILES:   O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O
)c(OC)ccc3)c2O)C(O)C
InChI:   InChI=1/C29H35NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,9-11H2,1-5H3/p+1/t12-,13-,16+,18-,19-,24-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.604 g/mol  logS: -4.0076  SlogP: 0.10197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142857  Sterimol/B1: 2.26279  Sterimol/B2: 3.80814  Sterimol/B3: 7.63909
  Sterimol/B4: 11.3769  Sterimol/L: 17.5559 
 
 Surface and Volume Properties
  Accessible surface: 801.565  Positive charged surface: 606.023  Negative charged surface: 195.543  Volume: 506.25
  Hydrophobic surface: 531.314  Hydrophilic surface: 270.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Parent related molecule:


MMs02456211
NCID-ZINC05371812