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ENAMINE-ZINC05262725

 MMsINC code: MMs01604073
Type: Neutral
Formula: C21H24ClNO5
SMILES:   Clc1cc(cc(OC)c1OC)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C21H24ClNO5/c1-4-8-17(14-9-6-5-7-10-14)23-19(24)13-28-21(25)15-11-16(22)20(27-3)18(12-15)26-2/h5-7,9-12,17H,4,8,13H2,1-3H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.878 g/mol  logS: -5.58633  SlogP: 4.2671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483982  Sterimol/B1: 2.14176  Sterimol/B2: 2.47929  Sterimol/B3: 5.96547
  Sterimol/B4: 8.32878  Sterimol/L: 19.8985 
 
 Surface and Volume Properties
  Accessible surface: 709.457  Positive charged surface: 458.982  Negative charged surface: 250.475  Volume: 380.75
  Hydrophobic surface: 606.584  Hydrophilic surface: 102.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.