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NCID-ZINC04403437

 MMsINC code: MMs02384752
Type: Neutral
Formula: C12H20O2
SMILES:   OC(=O)CCCCCC=1CCCCC=1
InChI:   InChI=1/C12H20O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h7H,1-6,8-10H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=3.02809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.98131  SlogP: 3.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695573  Sterimol/B1: 3.15082  Sterimol/B2: 3.59252  Sterimol/B3: 3.76369
  Sterimol/B4: 3.78044  Sterimol/L: 15.6456 
 
 Surface and Volume Properties
  Accessible surface: 451.858  Positive charged surface: 338.738  Negative charged surface: 113.12  Volume: 216.75
  Hydrophobic surface: 340.94  Hydrophilic surface: 110.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02384753
NCID-ZINC04403437