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ASINEX-ZINC03204928

 MMsINC code: MMs00288107
Type: Ionized
Formula: C10H12O8-2
SMILES:   O(C(=O)C(C(C(=O)[O-])C(OCC)=O)C(=O)[O-])CC
InChI:   InChI=1/C10H14O8/c1-3-17-9(15)5(7(11)12)6(8(13)14)10(16)18-4-2/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.21798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.198 g/mol  logS: -1.08684  SlogP: -3.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785669  Sterimol/B1: 3.23067  Sterimol/B2: 3.26015  Sterimol/B3: 4.51709
  Sterimol/B4: 4.84924  Sterimol/L: 14.9138 
 
 Surface and Volume Properties
  Accessible surface: 459.189  Positive charged surface: 267.077  Negative charged surface: 192.112  Volume: 219.875
  Hydrophobic surface: 230.784  Hydrophilic surface: 228.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs00288106
ASINEX-ZINC03204928