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NCID-ZINC05080541

 MMsINC code: MMs02437182
Type: Neutral
Formula: C22H12Cl4N2O4
SMILES:   Clc1cc(Cl)ccc1\C=C/c1cc(\C=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c
c1[N+](=O)[O-]
InChI:   InChI=1/C22H12Cl4N2O4/c23-17-7-5-13(19(25)10-17)1-3-15-9-16(22(28(31)32)12-21(15)27(29)30)4-2-14-6-8-18(24)11-20(14)26/h1-12H/b3-1-,4-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.16 g/mol  logS: -10.3971  SlogP: 8.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.672147  Sterimol/B1: 3.09287  Sterimol/B2: 4.52001  Sterimol/B3: 6.00841
  Sterimol/B4: 9.59713  Sterimol/L: 12.1368 
 
 Surface and Volume Properties
  Accessible surface: 622.999  Positive charged surface: 174.944  Negative charged surface: 448.054  Volume: 398
  Hydrophobic surface: 482.579  Hydrophilic surface: 140.42
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.