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ENAMINE-ZINC04924483

 MMsINC code: MMs01564871
Type: Neutral
Formula: C18H19ClN2O5
SMILES:   Clc1ccc(N\N=C(\C)/c2cc(OC)c(OC)c(OC)c2)cc1C(O)=O
InChI:   InChI=1/C18H19ClN2O5/c1-10(11-7-15(24-2)17(26-4)16(8-11)25-3)20-21-12-5-6-14(19)13(9-12)18(22)23/h5-9,21H,1-4H3,(H,22,23)/b20-10+

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Potential Energy
Epot(MMFF94)=129.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.812 g/mol  logS: -4.1679  SlogP: 3.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139727  Sterimol/B1: 2.31523  Sterimol/B2: 2.69769  Sterimol/B3: 2.90983
  Sterimol/B4: 8.73615  Sterimol/L: 18.1386 
 
 Surface and Volume Properties
  Accessible surface: 634.495  Positive charged surface: 430.189  Negative charged surface: 204.305  Volume: 342.125
  Hydrophobic surface: 506.753  Hydrophilic surface: 127.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01564872
ENAMINE-ZINC04924483