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SIAL-ZINC04535930

 MMsINC code: MMs03919296
Type: Neutral
Formula: C15H16Cl2N2O8
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)/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.205 g/mol  logS: -3.69784  SlogP: 1.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627044  Sterimol/B1: 2.41889  Sterimol/B2: 2.87047  Sterimol/B3: 4.686
  Sterimol/B4: 8.02271  Sterimol/L: 19.1993 
 
 Surface and Volume Properties
  Accessible surface: 625.231  Positive charged surface: 282.755  Negative charged surface: 342.476  Volume: 334.75
  Hydrophobic surface: 249.42  Hydrophilic surface: 375.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03919297
SIAL-ZINC04535930