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PUBCHEM-ZINC00395727

 MMsINC code: MMs02673199
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)CC1CCCCC1CCC
InChI:   InChI=1/C11H20O2/c1-2-5-9-6-3-4-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=18.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.81523  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112451  Sterimol/B1: 2.70262  Sterimol/B2: 3.1125  Sterimol/B3: 4.19756
  Sterimol/B4: 6.16691  Sterimol/L: 11.3563 
 
 Surface and Volume Properties
  Accessible surface: 405.738  Positive charged surface: 300.974  Negative charged surface: 104.764  Volume: 200.25
  Hydrophobic surface: 291.412  Hydrophilic surface: 114.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02673200
PUBCHEM-ZINC00395727