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PUBCHEM-ZINC02048303

 MMsINC code: MMs02865743
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CCCCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=0.92084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.57338  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051266  Sterimol/B1: 2.80387  Sterimol/B2: 3.06622  Sterimol/B3: 3.24046
  Sterimol/B4: 3.86108  Sterimol/L: 14.3606 
 
 Surface and Volume Properties
  Accessible surface: 400.848  Positive charged surface: 295.269  Negative charged surface: 105.579  Volume: 180.125
  Hydrophobic surface: 266.845  Hydrophilic surface: 134.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02865744
PUBCHEM-ZINC02048303