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CHEMBRIDGE-ZINC03887410

 MMsINC code: MMs00756610
Type: Neutral
Formula: C16H14O3
SMILES:   OC(=O)c1ccccc1C(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H14O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -4.37493  SlogP: 3.23264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149965  Sterimol/B1: 2.54218  Sterimol/B2: 3.62012  Sterimol/B3: 5.04947
  Sterimol/B4: 5.13889  Sterimol/L: 13.4061 
 
 Surface and Volume Properties
  Accessible surface: 474.438  Positive charged surface: 264.862  Negative charged surface: 209.575  Volume: 249.375
  Hydrophobic surface: 367.837  Hydrophilic surface: 106.601
 
 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


MMs00756611
CHEMBRIDGE-ZINC03887410