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PUBCHEM-ZINC05415137

 MMsINC code: MMs03261712
Type: Neutral
Formula: C15H20O2
SMILES:   OC(=O)C1(CCC(CC1)(C)c1ccccc1)C
InChI:   InChI=1/C15H20O2/c1-14(12-6-4-3-5-7-12)8-10-15(2,11-9-14)13(16)17/h3-7H,8-11H2,1-2H3,(H,16,17)/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -3.66005  SlogP: 3.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158072  Sterimol/B1: 2.38706  Sterimol/B2: 2.41338  Sterimol/B3: 5.10765
  Sterimol/B4: 5.26569  Sterimol/L: 13.996 
 
 Surface and Volume Properties
  Accessible surface: 437.134  Positive charged surface: 269.812  Negative charged surface: 167.322  Volume: 240.125
  Hydrophobic surface: 324.092  Hydrophilic surface: 113.042
 
 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


MMs03261713
PUBCHEM-ZINC05415137