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PUBCHEM-ZINC03750842

 MMsINC code: MMs03070064
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)Cc1ccc(cc1)C(CC)(C)C
InChI:   InChI=1/C13H18O2/c1-4-13(2,3)11-7-5-10(6-8-11)9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.95055  SlogP: 3.00127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102978  Sterimol/B1: 2.53603  Sterimol/B2: 3.4823  Sterimol/B3: 3.71489
  Sterimol/B4: 4.82067  Sterimol/L: 13.6 
 
 Surface and Volume Properties
  Accessible surface: 436.178  Positive charged surface: 280.27  Negative charged surface: 155.908  Volume: 221
  Hydrophobic surface: 285.653  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03070065
PUBCHEM-ZINC03750842