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PUBCHEM-ZINC02135535

 MMsINC code: MMs02874884
Type: Neutral
Formula: C17H16O3
SMILES:   OC(=O)C(=O)Cc1ccccc1-c1cc(ccc1)CC
InChI:   InChI=1/C17H16O3/c1-2-12-6-5-8-13(10-12)15-9-4-3-7-14(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -5.16262  SlogP: 3.11214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235286  Sterimol/B1: 2.63784  Sterimol/B2: 4.583  Sterimol/B3: 5.34979
  Sterimol/B4: 5.50414  Sterimol/L: 12.8103 
 
 Surface and Volume Properties
  Accessible surface: 491.18  Positive charged surface: 282.726  Negative charged surface: 206.487  Volume: 269.625
  Hydrophobic surface: 357.936  Hydrophilic surface: 133.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02874885
PUBCHEM-ZINC02135535