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NCID-ZINC05080543

 MMsINC code: MMs02437184
Type: Neutral
Formula: C22H14Cl2N2O4
SMILES:   Clc1ccccc1\C=C/c1cc(\C=C/c2ccccc2Cl)c([N+](=O)[O-])cc1[N+](=
O)[O-]
InChI:   InChI=1/C22H14Cl2N2O4/c23-19-7-3-1-5-15(19)9-11-17-13-18(12-10-16-6-2-4-8-20(16)24)22(26(29)30)14-21(17)25(27)28/h1-14H/b11-9-,12-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.27 g/mol  logS: -8.92848  SlogP: 7.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.652719  Sterimol/B1: 2.19083  Sterimol/B2: 3.96623  Sterimol/B3: 6.30362
  Sterimol/B4: 8.48234  Sterimol/L: 12.1347 
 
 Surface and Volume Properties
  Accessible surface: 571.743  Positive charged surface: 226.191  Negative charged surface: 345.551  Volume: 368.125
  Hydrophobic surface: 432.773  Hydrophilic surface: 138.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.