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PUBCHEM-ZINC05650872

 MMsINC code: MMs03337173
Type: Neutral
Formula: C12H22O
SMILES:   O(CC)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.86347  SlogP: 3.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289904  Sterimol/B1: 3.51299  Sterimol/B2: 4.12795  Sterimol/B3: 4.17927
  Sterimol/B4: 4.19706  Sterimol/L: 11.9587 
 
 Surface and Volume Properties
  Accessible surface: 400.055  Positive charged surface: 302.939  Negative charged surface: 97.1158  Volume: 209.75
  Hydrophobic surface: 329.23  Hydrophilic surface: 70.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.