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PUBCHEM-ZINC05822168

 MMsINC code: MMs03401164
Type: Ionized
Formula: C9H17O3-
SMILES:   O(C(CCCC)CC)CC(=O)[O-]
InChI:   InChI=1/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -2.07787  SlogP: 0.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810546  Sterimol/B1: 2.56951  Sterimol/B2: 3.03514  Sterimol/B3: 4.33227
  Sterimol/B4: 5.26594  Sterimol/L: 12.1351 
 
 Surface and Volume Properties
  Accessible surface: 406.035  Positive charged surface: 277.439  Negative charged surface: 128.596  Volume: 186.25
  Hydrophobic surface: 269.156  Hydrophilic surface: 136.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03401163
PUBCHEM-ZINC05822168