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NCID-ZINC01673963

 MMsINC code: MMs02309714
Type: Neutral
Formula: C12H20O2
SMILES:   OC(=O)C1CCC(CC1)CC1CCC1
InChI:   InChI=1/C12H20O2/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9/h9-11H,1-8H2,(H,13,14)/t10-,11+

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Potential Energy
Epot(MMFF94)=33.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -3.91496  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15225  Sterimol/B1: 3.02343  Sterimol/B2: 3.63804  Sterimol/B3: 3.66279
  Sterimol/B4: 4.87308  Sterimol/L: 11.4038 
 
 Surface and Volume Properties
  Accessible surface: 409.355  Positive charged surface: 190.113  Negative charged surface: 65.4203  Volume: 207.875
  Hydrophobic surface: 329.843  Hydrophilic surface: 79.512
 
 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


MMs02309715
NCID-ZINC01673963