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ENAMINE-ZINC05262726

 MMsINC code: MMs01604074
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.724 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: 0.0666093  Sterimol/B1: 2.17124  Sterimol/B2: 2.43569  Sterimol/B3: 6.20832
  Sterimol/B4: 8.05844  Sterimol/L: 19.714 
 
 Surface and Volume Properties
  Accessible surface: 710.606  Positive charged surface: 458.072  Negative charged surface: 252.534  Volume: 382.125
  Hydrophobic surface: 607.908  Hydrophilic surface: 102.698
 
 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.