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ENAMINE-ZINC03885081

 MMsINC code: MMs01526990
Type: Neutral
Formula: C21H16N2O4
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H16N2O4/c24-21(25)19-16-5-1-2-7-18(16)22-20-14(4-3-6-17(19)20)12-13-8-10-15(11-9-13)23(26)27/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.369 g/mol  logS: -5.72385  SlogP: 4.71807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355481  Sterimol/B1: 2.90713  Sterimol/B2: 3.52588  Sterimol/B3: 3.54614
  Sterimol/B4: 6.9436  Sterimol/L: 17.5972 
 
 Surface and Volume Properties
  Accessible surface: 581.166  Positive charged surface: 290.664  Negative charged surface: 285.094  Volume: 323
  Hydrophobic surface: 401.402  Hydrophilic surface: 179.764
 
 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


MMs01526991
ENAMINE-ZINC03885081