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CHEMBRIDGE-ZINC04867272

 MMsINC code: MMs00805703
Type: Neutral
Formula: C17H12N2O6
SMILES:   o1c(ccc1\C=C\c1onc(C)c1[N+](=O)[O-])-c1ccccc1C(O)=O
InChI:   InChI=1/C17H12N2O6/c1-10-16(19(22)23)15(25-18-10)9-7-11-6-8-14(24-11)12-4-2-3-5-13(12)17(20)21/h2-9H,1H3,(H,20,21)/b9-7+

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Potential Energy
Epot(MMFF94)=94.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -5.6512  SlogP: 4.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526288  Sterimol/B1: 3.49551  Sterimol/B2: 3.93584  Sterimol/B3: 4.07182
  Sterimol/B4: 6.04881  Sterimol/L: 16.9714 
 
 Surface and Volume Properties
  Accessible surface: 581.416  Positive charged surface: 277.53  Negative charged surface: 303.886  Volume: 293.375
  Hydrophobic surface: 396.324  Hydrophilic surface: 185.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00805704
CHEMBRIDGE-ZINC04867272