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NCID-ZINC01715466

 MMsINC code: MMs02341327
Type: Neutral
Formula: C9H7NO6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(cc1C)C(O)=O
InChI:   InChI=1/C9H7NO6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=64.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.156 g/mol  logS: -2.58783  SlogP: 1.29962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212922  Sterimol/B1: 2.39953  Sterimol/B2: 2.57348  Sterimol/B3: 2.65892
  Sterimol/B4: 6.9538  Sterimol/L: 10.896 
 
 Surface and Volume Properties
  Accessible surface: 382.316  Positive charged surface: 188.649  Negative charged surface: 193.667  Volume: 176.75
  Hydrophobic surface: 139.235  Hydrophilic surface: 243.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02341328
NCID-ZINC01715466