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PUBCHEM-ZINC02018033

 MMsINC code: MMs02853711
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CCCCCC)CCC(O)=O
InChI:   InChI=1/C10H20O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.600216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -2.05739  SlogP: 2.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380011  Sterimol/B1: 2.61404  Sterimol/B2: 3.08121  Sterimol/B3: 3.28894
  Sterimol/B4: 3.47074  Sterimol/L: 16.8709 
 
 Surface and Volume Properties
  Accessible surface: 451.873  Positive charged surface: 339.306  Negative charged surface: 112.567  Volume: 201.125
  Hydrophobic surface: 292.065  Hydrophilic surface: 159.808
 
 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


MMs02853712
PUBCHEM-ZINC02018033