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CHEMSTAR-ZINC04015871

 MMsINC code: MMs01087144
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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Potential Energy
Epot(MMFF94)=147.225 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: 0.162948  Sterimol/B1: 3.21571  Sterimol/B2: 4.03351  Sterimol/B3: 5.77931
  Sterimol/B4: 6.00642  Sterimol/L: 17.3147 
 
 Surface and Volume Properties
  Accessible surface: 600.314  Positive charged surface: 286.383  Negative charged surface: 313.931  Volume: 371.5
  Hydrophobic surface: 433.023  Hydrophilic surface: 167.291
 
 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.