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CHEMBLOCK-ZINC04743388

 MMsINC code: MMs00575646
Type: Ionized
Formula: C17H13Cl2N2O6-
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NC(=O)c1cc(Cl)ccc1OC)CC(=O)[O-]
InChI:   InChI=1/C17H14Cl2N2O6/c1-27-15-5-2-9(18)6-12(15)17(24)20-14(8-16(22)23)11-7-10(21(25)26)3-4-13(11)19/h2-7,14H,8H2,1H3,(H,20,24)(H,22,23)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.205 g/mol  logS: -5.74631  SlogP: 2.6168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247488  Sterimol/B1: 2.19337  Sterimol/B2: 3.79641  Sterimol/B3: 6.74147
  Sterimol/B4: 7.41504  Sterimol/L: 13.5747 
 
 Surface and Volume Properties
  Accessible surface: 612.293  Positive charged surface: 250.353  Negative charged surface: 361.94  Volume: 331.5
  Hydrophobic surface: 420.014  Hydrophilic surface: 192.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs00575645
CHEMBLOCK-ZINC04743388