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PUBCHEM-ZINC06495078

 MMsINC code: MMs03767719
Type: Ionized
Formula: C8H13O3-
SMILES:   OC1CCC(CC1C(=O)[O-])C
InChI:   InChI=1/C8H14O3/c1-5-2-3-7(9)6(4-5)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)/p-1/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=3.71035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -1.18536  SlogP: -0.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271991  Sterimol/B1: 2.31345  Sterimol/B2: 3.37174  Sterimol/B3: 4.182
  Sterimol/B4: 4.95754  Sterimol/L: 9.73463 
 
 Surface and Volume Properties
  Accessible surface: 325.108  Positive charged surface: 212.143  Negative charged surface: 112.966  Volume: 151.625
  Hydrophobic surface: 197.993  Hydrophilic surface: 127.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03767718
PUBCHEM-ZINC06495078