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ENAMINE-ZINC06083442

 MMsINC code: MMs01653569
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9907 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: 0.069245  Sterimol/B1: 2.46233  Sterimol/B2: 3.25776  Sterimol/B3: 4.14509
  Sterimol/B4: 9.8907  Sterimol/L: 15.8213 
 
 Surface and Volume Properties
  Accessible surface: 630.704  Positive charged surface: 307.553  Negative charged surface: 323.151  Volume: 324.375
  Hydrophobic surface: 424.56  Hydrophilic surface: 206.144
 
 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.