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NCID-ZINC05103413

 MMsINC code: MMs02439812
Type: Neutral
Formula: C12H20O
SMILES:   O1CCCC2C3C(CCCC3)C12C
InChI:   InChI=1/C12H20O/c1-12-10-6-3-2-5-9(10)11(12)7-4-8-13-12/h9-11H,2-8H2,1H3/t9-,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=54.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -2.88687  SlogP: 2.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289312  Sterimol/B1: 2.15361  Sterimol/B2: 2.80342  Sterimol/B3: 4.16762
  Sterimol/B4: 6.10257  Sterimol/L: 10.1909 
 
 Surface and Volume Properties
  Accessible surface: 378.466  Positive charged surface: 277.545  Negative charged surface: 73.9007  Volume: 198.75
  Hydrophobic surface: 350.906  Hydrophilic surface: 27.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.