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MAYBRIDGE-ZINC01042691

 MMsINC code: MMs02154765
Type: Neutral
Formula: C18H12Cl2N2O5
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1COC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H12Cl2N2O5/c1-10-13(17(21-27-10)16-14(19)3-2-4-15(16)20)9-26-18(23)11-5-7-12(8-6-11)22(24)25/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.209 g/mol  logS: -7.14824  SlogP: 5.48842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158428  Sterimol/B1: 2.10849  Sterimol/B2: 4.51027  Sterimol/B3: 4.80223
  Sterimol/B4: 9.89295  Sterimol/L: 15.0366 
 
 Surface and Volume Properties
  Accessible surface: 612.269  Positive charged surface: 223.278  Negative charged surface: 388.991  Volume: 331.75
  Hydrophobic surface: 477.025  Hydrophilic surface: 135.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.