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ASINEX-ZINC00810225

 MMsINC code: MMs00174975
Type: Ionized
Formula: C9H6NO6-
SMILES:   O1c2c(OCC1C(=O)[O-])cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H7NO6/c11-9(12)8-4-15-7-3-5(10(13)14)1-2-6(7)16-8/h1-3,8H,4H2,(H,11,12)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=61.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.148 g/mol  logS: -2.681  SlogP: -0.5155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371486  Sterimol/B1: 2.7168  Sterimol/B2: 2.90761  Sterimol/B3: 3.08887
  Sterimol/B4: 4.86958  Sterimol/L: 12.7881 
 
 Surface and Volume Properties
  Accessible surface: 377.451  Positive charged surface: 161.76  Negative charged surface: 215.691  Volume: 174.125
  Hydrophobic surface: 185.829  Hydrophilic surface: 191.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs00174974
ASINEX-ZINC00810225