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PUBCHEM-ZINC06020552

 MMsINC code: MMs03495639
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCCCCC(O)=O)C
InChI:   InChI=1/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=1.06902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.7135  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431528  Sterimol/B1: 2.38057  Sterimol/B2: 2.56178  Sterimol/B3: 2.75516
  Sterimol/B4: 3.79519  Sterimol/L: 14.3841 
 
 Surface and Volume Properties
  Accessible surface: 393.19  Positive charged surface: 291.487  Negative charged surface: 101.704  Volume: 168.625
  Hydrophobic surface: 228.58  Hydrophilic surface: 164.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03495640
PUBCHEM-ZINC06020552