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CHEMDIV-ZINC06794479

 MMsINC code: MMs01024785
Type: Neutral
Formula: C21H22ClFN2O4
SMILES:   Clc1cc(F)ccc1Cn1c2c(ccc(OC)c2)c(CNCCOC)c1C(O)=O
InChI:   InChI=1/C21H22ClFN2O4/c1-28-8-7-24-11-17-16-6-5-15(29-2)10-19(16)25(20(17)21(26)27)12-13-3-4-14(23)9-18(13)22/h3-6,9-10,24H,7-8,11-12H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.868 g/mol  logS: -4.4218  SlogP: 4.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967622  Sterimol/B1: 2.4436  Sterimol/B2: 4.90023  Sterimol/B3: 5.26655
  Sterimol/B4: 8.19272  Sterimol/L: 17.0429 
 
 Surface and Volume Properties
  Accessible surface: 669.357  Positive charged surface: 446.733  Negative charged surface: 217.636  Volume: 379.625
  Hydrophobic surface: 561.381  Hydrophilic surface: 107.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.