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NCID-ZINC01716912

 MMsINC code: MMs02342478
Type: Ionized
Formula: C11H13O6-
SMILES:   O(C(=O)C1CC=CC(C(OC)=O)C1C(=O)[O-])C
InChI:   InChI=1/C11H14O6/c1-16-10(14)6-4-3-5-7(11(15)17-2)8(6)9(12)13/h3-4,6-8H,5H2,1-2H3,(H,12,13)/p-1/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.219 g/mol  logS: -0.46919  SlogP: -1.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122643  Sterimol/B1: 2.54461  Sterimol/B2: 3.03282  Sterimol/B3: 4.38329
  Sterimol/B4: 6.19481  Sterimol/L: 13.3086 
 
 Surface and Volume Properties
  Accessible surface: 435.755  Positive charged surface: 298.941  Negative charged surface: 136.814  Volume: 215.375
  Hydrophobic surface: 288.848  Hydrophilic surface: 146.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02342477
NCID-ZINC01716912