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PUBCHEM-ZINC06037608

 MMsINC code: MMs03507663
Type: Neutral
Formula: C10H20O
SMILES:   O1CCC(CC1CC(C)C)C
InChI:   InChI=1/C10H20O/c1-8(2)6-10-7-9(3)4-5-11-10/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.56197  SlogP: 2.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193803  Sterimol/B1: 2.23412  Sterimol/B2: 3.43542  Sterimol/B3: 3.75644
  Sterimol/B4: 4.93114  Sterimol/L: 11.1842 
 
 Surface and Volume Properties
  Accessible surface: 377.888  Positive charged surface: 295.245  Negative charged surface: 82.6428  Volume: 185.75
  Hydrophobic surface: 312.85  Hydrophilic surface: 65.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.