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CHEMBRIDGE-ZINC03865940

 MMsINC code: MMs00755128
Type: Neutral
Formula: C12H20O3
SMILES:   OC1CC2(CCC1(C)C2(C)C)C(OC)=O
InChI:   InChI=1/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3/t8-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.84051  SlogP: 1.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325703  Sterimol/B1: 2.03127  Sterimol/B2: 3.9604  Sterimol/B3: 4.45203
  Sterimol/B4: 5.95938  Sterimol/L: 11.9584 
 
 Surface and Volume Properties
  Accessible surface: 404.063  Positive charged surface: 309.148  Negative charged surface: 94.9148  Volume: 217.125
  Hydrophobic surface: 296.568  Hydrophilic surface: 107.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.