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ENAMINE-ZINC04580964

 MMsINC code: MMs01549062
Type: Neutral
Formula: C21H22ClNO4
SMILES:   Clc1cc(C(OC(C(=O)NC2CCCc3c2cccc3)C)=O)c(OC)cc1
InChI:   InChI=1/C21H22ClNO4/c1-13(27-21(25)17-12-15(22)10-11-19(17)26-2)20(24)23-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,23,24)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.863 g/mol  logS: -5.71982  SlogP: 4.18317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616914  Sterimol/B1: 2.0736  Sterimol/B2: 4.06399  Sterimol/B3: 6.167
  Sterimol/B4: 6.18041  Sterimol/L: 17.306 
 
 Surface and Volume Properties
  Accessible surface: 655.111  Positive charged surface: 397.801  Negative charged surface: 257.31  Volume: 360.875
  Hydrophobic surface: 571.935  Hydrophilic surface: 83.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.