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PUBCHEM-ZINC02005358

 MMsINC code: MMs02845744
Type: Neutral
Formula: C15H14O2
SMILES:   OC(=O)C(C)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C15H14O2/c1-11(15(16)17)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-11H,1H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -4.0439  SlogP: 3.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066083  Sterimol/B1: 2.36232  Sterimol/B2: 3.84462  Sterimol/B3: 5.04764
  Sterimol/B4: 5.48311  Sterimol/L: 13.8172 
 
 Surface and Volume Properties
  Accessible surface: 454.641  Positive charged surface: 239.562  Negative charged surface: 204.008  Volume: 230.125
  Hydrophobic surface: 348.357  Hydrophilic surface: 106.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02845745
PUBCHEM-ZINC02005358