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NCID-ZINC04798049

 MMsINC code: MMs02406968
Type: Neutral
Formula: C10H9NO4
SMILES:   OC(=O)\C(=C/c1ccc([N+](=O)[O-])cc1)\C
InChI:   InChI=1/C10H9NO4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3,(H,12,13)/b7-6+

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Potential Energy
Epot(MMFF94)=60.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.66728  SlogP: 2.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327423  Sterimol/B1: 2.11632  Sterimol/B2: 2.30233  Sterimol/B3: 3.21949
  Sterimol/B4: 5.29087  Sterimol/L: 13.6934 
 
 Surface and Volume Properties
  Accessible surface: 390.182  Positive charged surface: 173.624  Negative charged surface: 216.557  Volume: 181.875
  Hydrophobic surface: 213.459  Hydrophilic surface: 176.723
 
 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


MMs02406969
NCID-ZINC04798049