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COMGENEX-ZINC06734117

 MMsINC code: MMs01196914
Type: Neutral
Formula: C21H20ClFN2O4
SMILES:   Clc1ccccc1OCC=1N(C)C(=O)NC(C=1C(OCC)=O)c1ccc(F)cc1
InChI:   InChI=1/C21H20ClFN2O4/c1-3-28-20(26)18-16(12-29-17-7-5-4-6-15(17)22)25(2)21(27)24-19(18)13-8-10-14(23)11-9-13/h4-11,19H,3,12H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.852 g/mol  logS: -5.60541  SlogP: 4.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103521  Sterimol/B1: 2.52288  Sterimol/B2: 3.42674  Sterimol/B3: 4.66158
  Sterimol/B4: 10.2188  Sterimol/L: 16.6305 
 
 Surface and Volume Properties
  Accessible surface: 645.601  Positive charged surface: 353.455  Negative charged surface: 292.145  Volume: 370.5
  Hydrophobic surface: 531.283  Hydrophilic surface: 114.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.