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PUBCHEM-ZINC05790853

 MMsINC code: MMs03387001
Type: Neutral
Formula: C12H10N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C12H10N2O5/c1-2-18-12(15)9(8-13)4-3-5-10-6-7-11(19-10)14(16)17/h3-7H,2H2,1H3/b5-3+,9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -4.34548  SlogP: 2.21408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098575  Sterimol/B1: 2.486  Sterimol/B2: 2.66998  Sterimol/B3: 3.67444
  Sterimol/B4: 7.16067  Sterimol/L: 14.6643 
 
 Surface and Volume Properties
  Accessible surface: 510.758  Positive charged surface: 251.559  Negative charged surface: 259.199  Volume: 232
  Hydrophobic surface: 274.172  Hydrophilic surface: 236.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.