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ENAMINE-ZINC06083445

 MMsINC code: MMs01653572
Type: Neutral
Formula: C16H16Cl2N2O5
SMILES:   Clc1cc(cc(Cl)c1)C(OCC=1NC(=O)NC(C)C=1C(OCC)=O)=O
InChI:   InChI=1/C16H16Cl2N2O5/c1-3-24-15(22)13-8(2)19-16(23)20-12(13)7-25-14(21)9-4-10(17)6-11(18)5-9/h4-6,8H,3,7H2,1-2H3,(H2,19,20,23)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.219 g/mol  logS: -5.04137  SlogP: 2.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151646  Sterimol/B1: 2.55897  Sterimol/B2: 4.2654  Sterimol/B3: 4.95764
  Sterimol/B4: 10.0257  Sterimol/L: 15.371 
 
 Surface and Volume Properties
  Accessible surface: 620.106  Positive charged surface: 298.436  Negative charged surface: 321.67  Volume: 323.375
  Hydrophobic surface: 418.549  Hydrophilic surface: 201.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.