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PUBCHEM-ZINC00602032

 MMsINC code: MMs02711499
Type: Neutral
Formula: C23H23ClFN3O3
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1
InChI:   InChI=1/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.906 g/mol  logS: -5.24889  SlogP: 3.28477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048627  Sterimol/B1: 2.22417  Sterimol/B2: 4.746  Sterimol/B3: 4.87821
  Sterimol/B4: 7.04318  Sterimol/L: 19.9741 
 
 Surface and Volume Properties
  Accessible surface: 681.183  Positive charged surface: 373.652  Negative charged surface: 302.2  Volume: 399.25
  Hydrophobic surface: 560.854  Hydrophilic surface: 120.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.