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CHEMSTAR-ZINC04015865

 MMsINC code: MMs01087138
Type: Neutral
Formula: C26H18N2O5
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C)c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C26H18N2O5/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)27(24(22)30)15-10-12-16(13-11-15)28(32)33/h2-13,21-23H,1H3/t21-,22-,23-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=223.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.439 g/mol  logS: -6.18625  SlogP: 3.7346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213252  Sterimol/B1: 2.45249  Sterimol/B2: 3.41741  Sterimol/B3: 7.34983
  Sterimol/B4: 7.93552  Sterimol/L: 16.431 
 
 Surface and Volume Properties
  Accessible surface: 627.215  Positive charged surface: 286.118  Negative charged surface: 341.097  Volume: 382.375
  Hydrophobic surface: 470.939  Hydrophilic surface: 156.276
 
 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.