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PUBCHEM-ZINC02046521

 MMsINC code: MMs02865036
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(CCCCC)(CC(=O)[O-])C
InChI:   InChI=1/C9H18O3/c1-3-4-5-6-9(2,12)7-8(10)11/h12H,3-7H2,1-2H3,(H,10,11)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.540916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -1.92806  SlogP: 0.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093702  Sterimol/B1: 2.85113  Sterimol/B2: 3.54282  Sterimol/B3: 3.97367
  Sterimol/B4: 4.37153  Sterimol/L: 12.4033 
 
 Surface and Volume Properties
  Accessible surface: 394.9  Positive charged surface: 263.476  Negative charged surface: 131.424  Volume: 182.125
  Hydrophobic surface: 249.325  Hydrophilic surface: 145.575
 
 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:


MMs02865035
PUBCHEM-ZINC02046521