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PUBCHEM-ZINC02011422

 MMsINC code: MMs02849477
Type: Neutral
Formula: C9H18O2
SMILES:   O1CC(O)CC1(CC(C)C)C
InChI:   InChI=1/C9H18O2/c1-7(2)4-9(3)5-8(10)6-11-9/h7-8,10H,4-6H2,1-3H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.76788  SlogP: 1.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202705  Sterimol/B1: 2.47734  Sterimol/B2: 3.69627  Sterimol/B3: 3.74386
  Sterimol/B4: 4.17922  Sterimol/L: 11.5023 
 
 Surface and Volume Properties
  Accessible surface: 363.692  Positive charged surface: 281.844  Negative charged surface: 81.8476  Volume: 174.125
  Hydrophobic surface: 257.856  Hydrophilic surface: 105.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.