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PUBCHEM-ZINC02863811

 MMsINC code: MMs02945804
Type: Neutral
Formula: C20H26ClN3O6
SMILES:   Clc1cc(cc(OCC)c1OCC(=O)N)C1NC(=O)N\C(=C\CC)\C1C(OCC)=O
InChI:   InChI=1/C20H26ClN3O6/c1-4-7-13-16(19(26)29-6-3)17(24-20(27)23-13)11-8-12(21)18(30-10-15(22)25)14(9-11)28-5-2/h7-9,16-17H,4-6,10H2,1-3H3,(H2,22,25)(H2,23,24,27)/b13-7+/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.896 g/mol  logS: -4.5477  SlogP: 2.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20418  Sterimol/B1: 3.66372  Sterimol/B2: 5.41933  Sterimol/B3: 6.37157
  Sterimol/B4: 7.53089  Sterimol/L: 17.5782 
 
 Surface and Volume Properties
  Accessible surface: 708.966  Positive charged surface: 456.919  Negative charged surface: 252.047  Volume: 393.375
  Hydrophobic surface: 403.99  Hydrophilic surface: 304.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.