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APOLLO-ZINC00093135

 MMsINC code: MMs00042628
Type: Neutral
Formula: C9H9ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])c(OC)c(C(=O)N)c1OC
InChI:   InChI=1/C9H9ClN2O5/c1-16-7-4(10)3-5(12(14)15)8(17-2)6(7)9(11)13/h3H,1-2H3,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.633 g/mol  logS: -3.26228  SlogP: 1.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999986  Sterimol/B1: 2.52269  Sterimol/B2: 2.93169  Sterimol/B3: 3.46078
  Sterimol/B4: 6.97139  Sterimol/L: 11.2771 
 
 Surface and Volume Properties
  Accessible surface: 420.832  Positive charged surface: 230.701  Negative charged surface: 190.131  Volume: 205.125
  Hydrophobic surface: 250.395  Hydrophilic surface: 170.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.