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NCID-ZINC05201645

 MMsINC code: MMs02447619
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C1C2CCCCC2(CC1)C
InChI:   InChI=1/C11H18O2/c1-11-6-3-2-4-9(11)8(5-7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.39974  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309286  Sterimol/B1: 2.46295  Sterimol/B2: 2.82358  Sterimol/B3: 4.4764
  Sterimol/B4: 5.88178  Sterimol/L: 11.0388 
 
 Surface and Volume Properties
  Accessible surface: 364.652  Positive charged surface: 269.804  Negative charged surface: 94.8481  Volume: 189.625
  Hydrophobic surface: 268.481  Hydrophilic surface: 96.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02447620
NCID-ZINC05201645