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PUBCHEM-ZINC03750718

 MMsINC code: MMs03069942
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.01 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: 0.101721  Sterimol/B1: 2.71063  Sterimol/B2: 3.29278  Sterimol/B3: 3.76268
  Sterimol/B4: 4.12401  Sterimol/L: 13.8874 
 
 Surface and Volume Properties
  Accessible surface: 423.228  Positive charged surface: 276.732  Negative charged surface: 146.495  Volume: 205.25
  Hydrophobic surface: 286.028  Hydrophilic surface: 137.2
 
 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


MMs03069943
PUBCHEM-ZINC03750718