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ASINEX-ZINC02151090

 MMsINC code: MMs00264311
Type: Neutral
Formula: C11H12N2O6
SMILES:   OC(=O)C(NC(=O)c1cc([O-])c[nH+]c1)CCC(O)=O
InChI:   InChI=1/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=35.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.225 g/mol  logS: -0.22235  SlogP: -0.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916321  Sterimol/B1: 2.47267  Sterimol/B2: 4.03394  Sterimol/B3: 4.83522
  Sterimol/B4: 5.51543  Sterimol/L: 14.0743 
 
 Surface and Volume Properties
  Accessible surface: 472.393  Positive charged surface: 279.195  Negative charged surface: 193.198  Volume: 223.5
  Hydrophobic surface: 148.388  Hydrophilic surface: 324.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00264312
ASINEX-ZINC02151090