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PUBCHEM-ZINC02135620

 MMsINC code: MMs02874941
Type: Neutral
Formula: C16H11NO3
SMILES:   OC(=O)C(=O)Cc1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C16H11NO3/c17-10-12-6-2-4-8-14(12)13-7-3-1-5-11(13)9-15(18)16(19)20/h1-8H,9H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.268 g/mol  logS: -4.52441  SlogP: 2.42145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303993  Sterimol/B1: 3.53892  Sterimol/B2: 4.08886  Sterimol/B3: 5.43553
  Sterimol/B4: 5.98411  Sterimol/L: 11.8767 
 
 Surface and Volume Properties
  Accessible surface: 472.721  Positive charged surface: 238.711  Negative charged surface: 233.164  Volume: 247.25
  Hydrophobic surface: 291.77  Hydrophilic surface: 180.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02874942
PUBCHEM-ZINC02135620