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NCID-ZINC01669180

 MMsINC code: MMs02305311
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+/m1/s1

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Potential Energy
Epot(MMFF94)=3.8357 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: 0.116841  Sterimol/B1: 3.04548  Sterimol/B2: 3.25503  Sterimol/B3: 3.64336
  Sterimol/B4: 4.31731  Sterimol/L: 11.4426 
 
 Surface and Volume Properties
  Accessible surface: 361.127  Positive charged surface: 206.207  Negative charged surface: 154.92  Volume: 166.75
  Hydrophobic surface: 169.167  Hydrophilic surface: 191.96
 
 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:


MMs02305310
NCID-ZINC01669180