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MICROSOURCE-ZINC01532336

 MMsINC code: MMs02187832
Type: Ionized
Formula: C15H15Cl2N2O8-
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)COC(=O)CCC(=O)[O-]
InChI:   InChI=1/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/p-1/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.197 g/mol  logS: -3.95829  SlogP: 0.5054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886401  Sterimol/B1: 2.56713  Sterimol/B2: 3.0322  Sterimol/B3: 4.85098
  Sterimol/B4: 7.00696  Sterimol/L: 18.1697 
 
 Surface and Volume Properties
  Accessible surface: 612.568  Positive charged surface: 251.141  Negative charged surface: 361.427  Volume: 335.75
  Hydrophobic surface: 231.67  Hydrophilic surface: 380.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02187831
MICROSOURCE-ZINC01532336