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MAYBRIDGE-ZINC01042802

 MMsINC code: MMs02154810
Type: Neutral
Formula: C16H10Cl2N2O6
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1COC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H10Cl2N2O6/c1-8-9(7-24-16(21)12-5-6-13(25-12)20(22)23)15(19-26-8)14-10(17)3-2-4-11(14)18/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.17 g/mol  logS: -7.21107  SlogP: 5.08142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201748  Sterimol/B1: 2.1009  Sterimol/B2: 4.57539  Sterimol/B3: 4.7505
  Sterimol/B4: 9.59494  Sterimol/L: 14.0121 
 
 Surface and Volume Properties
  Accessible surface: 601.777  Positive charged surface: 213.653  Negative charged surface: 388.124  Volume: 312
  Hydrophobic surface: 431.391  Hydrophilic surface: 170.386
 
 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.