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NCID-ZINC05760157

MMsINC code: MMs02495898

Type: Ionized
Formula: C24H28NO8+
SMILES:   O1C(C)C(O)C([NH+](C)C)CC1c1ccc2c(c1O)C(=O)C1=C(C3OC(=O)CC3OC
1C)C2=O
InChI:   InChI=1/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10+,13-,14-,15-,20+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.487 g/mol  logS: -3.82919  SlogP: -0.01  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966453  Sterimol/B1: 2.35047  Sterimol/B2: 2.78419  Sterimol/B3: 6.95079
  Sterimol/B4: 6.97292  Sterimol/L: 18.5447 
 
 Surface and Volume Properties
  Accessible surface: 687.248  Positive charged surface: 482.493  Negative charged surface: 204.755  Volume: 412.125
  Hydrophobic surface: 412.059  Hydrophilic surface: 275.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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MMs02495897
NCID-ZINC05760157