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OTAVA-ZINC05009991

 MMsINC code: MMs02586740
Type: Neutral
Formula: C21H23ClN2O3
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCOC
InChI:   InChI=1/C21H23ClN2O3/c1-15-4-8-17(9-5-15)20(25)24-19(21(26)23-12-3-13-27-2)14-16-6-10-18(22)11-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.879 g/mol  logS: -5.59547  SlogP: 3.57202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276761  Sterimol/B1: 2.35346  Sterimol/B2: 3.01591  Sterimol/B3: 3.54666
  Sterimol/B4: 10.1634  Sterimol/L: 20.0912 
 
 Surface and Volume Properties
  Accessible surface: 687.374  Positive charged surface: 415.718  Negative charged surface: 271.656  Volume: 368.625
  Hydrophobic surface: 610.605  Hydrophilic surface: 76.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.