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PUBCHEM-ZINC06407021

 MMsINC code: MMs03710731
Type: Neutral
Formula: C21H21F4NO3
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2cc(ccc2)C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C21H21F4NO3/c1-29-18-9-8-15(22)12-16(18)19(26-10-3-2-7-17(26)20(27)28)13-5-4-6-14(11-13)21(23,24)25/h4-6,8-9,11-12,17,19H,2-3,7,10H2,1H3,(H,27,28)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.395 g/mol  logS: -5.17613  SlogP: 5.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351835  Sterimol/B1: 3.23328  Sterimol/B2: 4.56625  Sterimol/B3: 6.46111
  Sterimol/B4: 6.78237  Sterimol/L: 13.2753 
 
 Surface and Volume Properties
  Accessible surface: 595.31  Positive charged surface: 326.215  Negative charged surface: 269.095  Volume: 352.75
  Hydrophobic surface: 422.522  Hydrophilic surface: 172.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.