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MICROSOURCE-ZINC03033114

 MMsINC code: MMs02187966
Type: Ionized
Formula: C9H15O4-
SMILES:   OC(=O)CC(CCCCC)C(=O)[O-]
InChI:   InChI=1/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.60367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.86916  SlogP: 0.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655328  Sterimol/B1: 3.14657  Sterimol/B2: 3.39927  Sterimol/B3: 3.43568
  Sterimol/B4: 4.2532  Sterimol/L: 14.1212 
 
 Surface and Volume Properties
  Accessible surface: 408.569  Positive charged surface: 257.194  Negative charged surface: 151.374  Volume: 184.625
  Hydrophobic surface: 227.752  Hydrophilic surface: 180.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02187965
MICROSOURCE-ZINC03033114