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PUBCHEM-ZINC03074809

 MMsINC code: MMs02989849
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CCCCCCCC(O)=O)C
InChI:   InChI=1/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=0.737336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.74394  SlogP: 2.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030076  Sterimol/B1: 2.34033  Sterimol/B2: 2.52798  Sterimol/B3: 2.73742
  Sterimol/B4: 3.76969  Sterimol/L: 16.8816 
 
 Surface and Volume Properties
  Accessible surface: 458.878  Positive charged surface: 350.896  Negative charged surface: 107.983  Volume: 206
  Hydrophobic surface: 294.003  Hydrophilic surface: 164.875
 
 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


MMs02989850
PUBCHEM-ZINC03074809