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ENAMINE-ZINC03532081

 MMsINC code: MMs01494268
Type: Neutral
Formula: C20H19NO6
SMILES:   O1c2cc(OCC(=O)c3c(C(OCC)=O)c([nH]c3C)C)ccc2C=CC1=O
InChI:   InChI=1/C20H19NO6/c1-4-25-20(24)19-12(3)21-11(2)18(19)15(22)10-26-14-7-5-13-6-8-17(23)27-16(13)9-14/h5-9,21H,4,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -4.69957  SlogP: 3.00214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704539  Sterimol/B1: 2.47654  Sterimol/B2: 3.51925  Sterimol/B3: 4.2702
  Sterimol/B4: 10.3636  Sterimol/L: 17.9895 
 
 Surface and Volume Properties
  Accessible surface: 652.013  Positive charged surface: 370.657  Negative charged surface: 281.356  Volume: 340.875
  Hydrophobic surface: 458.297  Hydrophilic surface: 193.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.