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CHEMBRIDGE-ZINC05018733

 MMsINC code: MMs00827549
Type: Neutral
Formula: C20H19NO4
SMILES:   O=C1N(C(=O)C2C3C=CC(C12)C13CC1)c1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C20H19NO4/c1-2-25-19(24)11-4-3-5-12(10-11)21-17(22)15-13-6-7-14(16(15)18(21)23)20(13)8-9-20/h3-7,10,13-16H,2,8-9H2,1H3/t13-,14+,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=164.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -3.99911  SlogP: 2.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580073  Sterimol/B1: 3.02029  Sterimol/B2: 4.0768  Sterimol/B3: 4.29253
  Sterimol/B4: 6.05362  Sterimol/L: 17.6575 
 
 Surface and Volume Properties
  Accessible surface: 583.697  Positive charged surface: 360.81  Negative charged surface: 222.887  Volume: 317.375
  Hydrophobic surface: 399.909  Hydrophilic surface: 183.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.