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CHEMBRIDGE-ZINC02307301

 MMsINC code: MMs00706771
Type: Neutral
Formula: C20H15NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C3=O)c1ccccc1
InChI:   InChI=1/C20H15NO3/c22-15-10-14-12-8-4-5-9-13(12)16(15)18-17(14)19(23)21(20(18)24)11-6-2-1-3-7-11/h1-9,14,16-18H,10H2/t14-,16-,17+,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -3.65456  SlogP: 2.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199746  Sterimol/B1: 4.15729  Sterimol/B2: 4.1916  Sterimol/B3: 4.4565
  Sterimol/B4: 5.36502  Sterimol/L: 13.7018 
 
 Surface and Volume Properties
  Accessible surface: 500.509  Positive charged surface: 277.772  Negative charged surface: 222.737  Volume: 293.125
  Hydrophobic surface: 398.297  Hydrophilic surface: 102.212
 
 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.