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NCID-ZINC01674639

 MMsINC code: MMs02310153
Type: Neutral
Formula: C9H7NO6
SMILES:   O1c2cc(CC(O)=O)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C9H7NO6/c11-9(12)2-5-1-7-8(16-4-15-7)3-6(5)10(13)14/h1,3H,2,4H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=59.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.156 g/mol  logS: -2.16108  SlogP: 0.95057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743354  Sterimol/B1: 2.51076  Sterimol/B2: 2.54854  Sterimol/B3: 3.64931
  Sterimol/B4: 6.23863  Sterimol/L: 12.0691 
 
 Surface and Volume Properties
  Accessible surface: 379.544  Positive charged surface: 207.663  Negative charged surface: 171.881  Volume: 176.75
  Hydrophobic surface: 170.387  Hydrophilic surface: 209.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02310154
NCID-ZINC01674639