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ENAMINE-ZINC04220934

 MMsINC code: MMs01536457
Type: Neutral
Formula: C23H19NO6
SMILES:   O1c2cc(NC(=O)C(OC(=O)c3ccc(cc3)-c3ccc(O)cc3)C)ccc2OC1
InChI:   InChI=1/C23H19NO6/c1-14(22(26)24-18-8-11-20-21(12-18)29-13-28-20)30-23(27)17-4-2-15(3-5-17)16-6-9-19(25)10-7-16/h2-12,14,25H,13H2,1H3,(H,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.10978  SlogP: 3.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263325  Sterimol/B1: 2.25399  Sterimol/B2: 2.39134  Sterimol/B3: 4.94532
  Sterimol/B4: 7.31608  Sterimol/L: 22.6675 
 
 Surface and Volume Properties
  Accessible surface: 689.7  Positive charged surface: 386.467  Negative charged surface: 292.876  Volume: 369.125
  Hydrophobic surface: 493.861  Hydrophilic surface: 195.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.