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PUBCHEM-ZINC05828228

 MMsINC code: MMs03403778
Type: Neutral
Formula: C12H11NO4
SMILES:   OC(=O)\C=C(/C=C/c1ccc([N+](=O)[O-])cc1)\C
InChI:   InChI=1/C12H11NO4/c1-9(8-12(14)15)2-3-10-4-6-11(7-5-10)13(16)17/h2-8H,1H3,(H,14,15)/b3-2+,9-8+

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Potential Energy
Epot(MMFF94)=72.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -4.11345  SlogP: 2.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00475876  Sterimol/B1: 2.1034  Sterimol/B2: 2.42738  Sterimol/B3: 2.50363
  Sterimol/B4: 5.27087  Sterimol/L: 15.9609 
 
 Surface and Volume Properties
  Accessible surface: 437.715  Positive charged surface: 193.292  Negative charged surface: 244.423  Volume: 211.875
  Hydrophobic surface: 267.258  Hydrophilic surface: 170.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03403779
PUBCHEM-ZINC05828228