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CHEMBRIDGE-ZINC04812382

 MMsINC code: MMs00789908
Type: Neutral
Formula: C21H17NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C3=O)c1ccc(cc1)C
InChI:   InChI=1/C21H17NO3/c1-11-6-8-12(9-7-11)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3/t15-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=130.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -4.12848  SlogP: 2.95442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13417  Sterimol/B1: 3.82896  Sterimol/B2: 4.45971  Sterimol/B3: 4.70081
  Sterimol/B4: 5.03771  Sterimol/L: 15.0163 
 
 Surface and Volume Properties
  Accessible surface: 548.324  Positive charged surface: 293.769  Negative charged surface: 254.555  Volume: 306.875
  Hydrophobic surface: 444.498  Hydrophilic surface: 103.826
 
 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.