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NCID-ZINC05046124

 MMsINC code: MMs02431609
Type: Neutral
Formula: C10H18O
SMILES:   OCC1C2CCC(C1)C2(C)C
InChI:   InChI=1/C10H18O/c1-10(2)8-3-4-9(10)7(5-8)6-11/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -3.00599  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311697  Sterimol/B1: 3.13379  Sterimol/B2: 3.21705  Sterimol/B3: 4.06357
  Sterimol/B4: 4.37454  Sterimol/L: 10.4268 
 
 Surface and Volume Properties
  Accessible surface: 349.433  Positive charged surface: 265.808  Negative charged surface: 83.6252  Volume: 171.875
  Hydrophobic surface: 265.441  Hydrophilic surface: 83.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.