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CHEMBRIDGE-ZINC02866032

 MMsINC code: MMs00729491
Type: Neutral
Formula: C20H12N2O5
SMILES:   o1c(ccc1\C=C(/C#N)\c1cc([N+](=O)[O-])ccc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C20H12N2O5/c21-12-16(13-3-2-6-17(10-13)22(25)26)11-18-7-8-19(27-18)14-4-1-5-15(9-14)20(23)24/h1-11H,(H,23,24)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.325 g/mol  logS: -6.9255  SlogP: 4.61718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405963  Sterimol/B1: 4.02331  Sterimol/B2: 4.03823  Sterimol/B3: 4.69658
  Sterimol/B4: 6.42896  Sterimol/L: 17.4876 
 
 Surface and Volume Properties
  Accessible surface: 600.372  Positive charged surface: 271.388  Negative charged surface: 328.983  Volume: 326.125
  Hydrophobic surface: 373.571  Hydrophilic surface: 226.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00729492
CHEMBRIDGE-ZINC02866032