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PUBCHEM-ZINC05759844

 MMsINC code: MMs03373483
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CCCCC1CC(C)C
InChI:   InChI=1/C10H18O/c1-8(2)7-9-5-3-4-6-10(9)11/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.50076  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17164  Sterimol/B1: 2.03511  Sterimol/B2: 3.73631  Sterimol/B3: 3.95292
  Sterimol/B4: 4.82249  Sterimol/L: 11.2931 
 
 Surface and Volume Properties
  Accessible surface: 367.441  Positive charged surface: 270.751  Negative charged surface: 96.6903  Volume: 176.5
  Hydrophobic surface: 301.747  Hydrophilic surface: 65.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.