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PUBCHEM-ZINC02581450

 MMsINC code: MMs02904010
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(CC(CCC)C(=O)[O-])C
InChI:   InChI=1/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -1.2874  SlogP: -0.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112386  Sterimol/B1: 2.54077  Sterimol/B2: 3.18317  Sterimol/B3: 3.54902
  Sterimol/B4: 5.10467  Sterimol/L: 12.3492 
 
 Surface and Volume Properties
  Accessible surface: 371.706  Positive charged surface: 239.827  Negative charged surface: 131.879  Volume: 165
  Hydrophobic surface: 218.361  Hydrophilic surface: 153.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02904009
PUBCHEM-ZINC02581450