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PUBCHEM-ZINC06037942

 MMsINC code: MMs03508021
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)CC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.81523  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220879  Sterimol/B1: 2.12749  Sterimol/B2: 3.12607  Sterimol/B3: 3.86093
  Sterimol/B4: 6.29923  Sterimol/L: 11.8552 
 
 Surface and Volume Properties
  Accessible surface: 387.518  Positive charged surface: 279.996  Negative charged surface: 107.522  Volume: 202
  Hydrophobic surface: 248.958  Hydrophilic surface: 138.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03508022
PUBCHEM-ZINC06037942