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CHEMSTAR-ZINC04015872

 MMsINC code: MMs01087145
Type: Neutral
Formula: C25H16N2O5
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C25H16N2O5/c28-13-25-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)25)21-22(25)24(30)26(23(21)29)14-9-11-15(12-10-14)27(31)32/h1-13,20-22H/t20-,21-,22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.412 g/mol  logS: -5.88009  SlogP: 3.3445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190339  Sterimol/B1: 2.58125  Sterimol/B2: 3.07285  Sterimol/B3: 6.39131
  Sterimol/B4: 8.66798  Sterimol/L: 16.2706 
 
 Surface and Volume Properties
  Accessible surface: 614.816  Positive charged surface: 283.779  Negative charged surface: 331.038  Volume: 367.375
  Hydrophobic surface: 447.614  Hydrophilic surface: 167.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.