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PUBCHEM-ZINC02562223

 MMsINC code: MMs02901518
Type: Neutral
Formula: C10H11ClN2O4
SMILES:   Clc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C
InChI:   InChI=1/C10H11ClN2O4/c1-3-6(2)8-4-7(12(14)15)5-9(10(8)11)13(16)17/h4-6H,3H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.661 g/mol  logS: -5.40576  SlogP: 3.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124395  Sterimol/B1: 2.49624  Sterimol/B2: 4.73605  Sterimol/B3: 4.95932
  Sterimol/B4: 5.63618  Sterimol/L: 11.8844 
 
 Surface and Volume Properties
  Accessible surface: 425.856  Positive charged surface: 166.296  Negative charged surface: 259.56  Volume: 210.875
  Hydrophobic surface: 230.188  Hydrophilic surface: 195.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.