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PUBCHEM-ZINC03750719

 MMsINC code: MMs03069944
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)Cc1ccc(cc1)C(CC)C
InChI:   InChI=1/C12H16O2/c1-3-9(2)11-6-4-10(5-7-11)8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.43533  SlogP: 2.82717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112453  Sterimol/B1: 2.47919  Sterimol/B2: 3.5097  Sterimol/B3: 3.85303
  Sterimol/B4: 5.01918  Sterimol/L: 13.4481 
 
 Surface and Volume Properties
  Accessible surface: 422.979  Positive charged surface: 278.516  Negative charged surface: 144.463  Volume: 204.875
  Hydrophobic surface: 285.734  Hydrophilic surface: 137.245
 
 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


MMs03069945
PUBCHEM-ZINC03750719