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NCID-ZINC01669181

 MMsINC code: MMs02305313
Type: Ionized
Formula: C8H13O4-
SMILES:   OC(=O)CC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C8H14O4/c1-3-5(2)6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=3.92862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.188 g/mol  logS: -1.35394  SlogP: -0.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124778  Sterimol/B1: 2.48011  Sterimol/B2: 3.18564  Sterimol/B3: 3.39694
  Sterimol/B4: 4.9897  Sterimol/L: 11.0558 
 
 Surface and Volume Properties
  Accessible surface: 361.135  Positive charged surface: 205.508  Negative charged surface: 155.627  Volume: 166.125
  Hydrophobic surface: 167.294  Hydrophilic surface: 193.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02305312
NCID-ZINC01669181