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PUBCHEM-ZINC00392762

 MMsINC code: MMs02672284
Type: Ionized
Formula: C13H15O6-
SMILES:   O1CCOC12CC(C13C2CCC(OC1=O)C3)C(=O)[O-]
InChI:   InChI=1/C13H16O6/c14-10(15)8-6-13(17-3-4-18-13)9-2-1-7-5-12(8,9)11(16)19-7/h7-9H,1-6H2,(H,14,15)/p-1/t7-,8+,9+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=52.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.257 g/mol  logS: -1.46253  SlogP: -0.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236031  Sterimol/B1: 2.50894  Sterimol/B2: 3.16565  Sterimol/B3: 5.02713
  Sterimol/B4: 7.68904  Sterimol/L: 10.8252 
 
 Surface and Volume Properties
  Accessible surface: 411.245  Positive charged surface: 279.554  Negative charged surface: 131.691  Volume: 226.5
  Hydrophobic surface: 276.017  Hydrophilic surface: 135.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02672283
PUBCHEM-ZINC00392762