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ENAMINE-ZINC06588111

 MMsINC code: MMs01679414
Type: Neutral
Formula: C22H18N2O4
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C22H18N2O4/c1-13-10-15(12-14-6-2-5-9-19(14)24(27)28)21-17(11-13)20(22(25)26)16-7-3-4-8-18(16)23-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)/b15-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.23907  SlogP: 4.96407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651475  Sterimol/B1: 2.14022  Sterimol/B2: 3.52563  Sterimol/B3: 4.03216
  Sterimol/B4: 9.40674  Sterimol/L: 16.1221 
 
 Surface and Volume Properties
  Accessible surface: 600.532  Positive charged surface: 313.466  Negative charged surface: 281.659  Volume: 340.625
  Hydrophobic surface: 408.921  Hydrophilic surface: 191.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01679415
ENAMINE-ZINC06588111