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PUBCHEM-ZINC03756306

 MMsINC code: MMs03071022
Type: Neutral
Formula: C21H23ClFNO4
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(F)ccc2OC)c(OC)cc1
InChI:   InChI=1/C21H23ClFNO4/c1-27-18-5-3-14(22)11-16(18)20(17-12-15(23)4-6-19(17)28-2)24-9-7-13(8-10-24)21(25)26/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.869 g/mol  logS: -4.45896  SlogP: 4.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177239  Sterimol/B1: 2.49812  Sterimol/B2: 4.26846  Sterimol/B3: 6.64344
  Sterimol/B4: 7.49248  Sterimol/L: 14.7049 
 
 Surface and Volume Properties
  Accessible surface: 609.86  Positive charged surface: 377.01  Negative charged surface: 232.85  Volume: 363.125
  Hydrophobic surface: 518.006  Hydrophilic surface: 91.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.