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CHEMBLOCK-ZINC04185252

 MMsINC code: MMs00545813
Type: Neutral
Formula: C18H19FN2O8
SMILES:   Fc1ccc(Oc2cc(NC3OC(CO)C(O)C(O)C3O)cc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C18H19FN2O8/c19-9-1-3-12(4-2-9)28-13-6-10(5-11(7-13)21(26)27)20-18-17(25)16(24)15(23)14(8-22)29-18/h1-7,14-18,20,22-25H,8H2/t14-,15+,16+,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=136.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.354 g/mol  logS: -3.41131  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136282  Sterimol/B1: 4.18379  Sterimol/B2: 4.49516  Sterimol/B3: 4.54026
  Sterimol/B4: 6.68282  Sterimol/L: 16.0303 
 
 Surface and Volume Properties
  Accessible surface: 637.016  Positive charged surface: 359.044  Negative charged surface: 277.972  Volume: 340.5
  Hydrophobic surface: 373.522  Hydrophilic surface: 263.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.