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ENAMINE-ZINC04581111

 MMsINC code: MMs01549116
Type: Neutral
Formula: C18H16ClNO7
SMILES:   Clc1ccc(cc1)C(=O)C(OC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H16ClNO7/c1-10(17(21)11-4-6-12(19)7-5-11)27-18(22)13-8-15(25-2)16(26-3)9-14(13)20(23)24/h4-10H,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.779 g/mol  logS: -5.81835  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292825  Sterimol/B1: 2.54183  Sterimol/B2: 3.53391  Sterimol/B3: 4.09548
  Sterimol/B4: 8.01677  Sterimol/L: 19.8525 
 
 Surface and Volume Properties
  Accessible surface: 627.591  Positive charged surface: 338.137  Negative charged surface: 289.454  Volume: 334
  Hydrophobic surface: 470.929  Hydrophilic surface: 156.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.