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NCID-ZINC05839005

 MMsINC code: MMs02505185
Type: Neutral
Formula: C35H29N3O8
SMILES:   OC1(CC(C(C#N)(C(OCC)=O)C(C1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc
cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C35H29N3O8/c1-2-46-33(40)34(22-36)29(23-9-5-3-6-10-23)21-35(41,26-15-19-28(20-16-26)38(44)45)31(30(34)24-11-7-4-8-12-24)32(39)25-13-17-27(18-14-25)37(42)43/h3-20,29-31,41H,2,21H2,1H3/t29-,30-,31-,34-,35-/m0/s1

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Potential Energy
Epot(MMFF94)=310.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 619.63 g/mol  logS: -9.09435  SlogP: 6.54558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223075  Sterimol/B1: 4.69925  Sterimol/B2: 5.09021  Sterimol/B3: 5.71534
  Sterimol/B4: 8.70411  Sterimol/L: 16.1211 
 
 Surface and Volume Properties
  Accessible surface: 805.344  Positive charged surface: 418.097  Negative charged surface: 387.247  Volume: 545.875
  Hydrophobic surface: 562.554  Hydrophilic surface: 242.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.