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PUBCHEM-ZINC00385614

MMsINC code: MMs02669840

Type: Neutral
Formula: C15H11NO3
SMILES:   Oc1ccccc1CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C15H11NO3/c17-13-8-4-1-5-10(13)9-16-14(18)11-6-2-3-7-12(11)15(16)19/h1-8,17H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -3.34068  SlogP: 2.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123872  Sterimol/B1: 2.78196  Sterimol/B2: 2.98109  Sterimol/B3: 4.72226
  Sterimol/B4: 5.17948  Sterimol/L: 13.0453 
 
 Surface and Volume Properties
  Accessible surface: 446.816  Positive charged surface: 245.221  Negative charged surface: 201.595  Volume: 235.25
  Hydrophobic surface: 348.738  Hydrophilic surface: 98.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.