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PUBCHEM-ZINC02043221

 MMsINC code: MMs02863955
Type: Ionized
Formula: C11H21O3-
SMILES:   OC(CCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=6.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.286 g/mol  logS: -2.51961  SlogP: 1.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275845  Sterimol/B1: 2.51746  Sterimol/B2: 2.73017  Sterimol/B3: 2.82663
  Sterimol/B4: 3.88985  Sterimol/L: 17.9126 
 
 Surface and Volume Properties
  Accessible surface: 480.234  Positive charged surface: 344.884  Negative charged surface: 135.35  Volume: 219.5
  Hydrophobic surface: 319.738  Hydrophilic surface: 160.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02863954
PUBCHEM-ZINC02043221