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PUBCHEM-ZINC05828138

 MMsINC code: MMs03403694
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)=84.3373 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: 0.17473  Sterimol/B1: 2.28861  Sterimol/B2: 3.80927  Sterimol/B3: 4.82256
  Sterimol/B4: 5.26418  Sterimol/L: 12.9289 
 
 Surface and Volume Properties
  Accessible surface: 425.65  Positive charged surface: 208.891  Negative charged surface: 216.759  Volume: 210.375
  Hydrophobic surface: 254.805  Hydrophilic surface: 170.845
 
 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


MMs03403695
PUBCHEM-ZINC05828138