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NCID-ZINC05411125

MMsINC code: MMs02460141

Type: Ionized
Formula: C26H29N2O10+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(
OC)ccc3)c2O)C(=O)N
InChI:   InChI=1/C26H28N2O10/c1-9-20(29)12(27)6-15(37-9)38-14-8-26(35,25(28)34)7-11-17(14)24(33)19-18(22(11)31)21(30)10-4-3-5-13(36-2)16(10)23(19)32/h3-5,9,12,14-15,20,29,31,33,35H,6-8,27H2,1-2H3,(H2,28,34)/p+1/t9-,12-,14-,15+,20+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.522 g/mol  logS: -3.95496  SlogP: -0.69613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958655  Sterimol/B1: 2.1623  Sterimol/B2: 3.77144  Sterimol/B3: 7.01243
  Sterimol/B4: 9.91726  Sterimol/L: 16.675 
 
 Surface and Volume Properties
  Accessible surface: 754.938  Positive charged surface: 554.983  Negative charged surface: 199.955  Volume: 458.875
  Hydrophobic surface: 426.052  Hydrophilic surface: 328.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs02460140
NCID-ZINC05411125