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PUBCHEM-ZINC06174778

 MMsINC code: MMs03580825
Type: Neutral
Formula: C19H19F2NO3
SMILES:   Fc1cc(F)ccc1C(N1CCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C19H19F2NO3/c1-25-14-5-2-4-12(10-14)18(15-8-7-13(20)11-16(15)21)22-9-3-6-17(22)19(23)24/h2,4-5,7-8,10-11,17-18H,3,6,9H2,1H3,(H,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.361 g/mol  logS: -4.21279  SlogP: 3.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169678  Sterimol/B1: 3.35068  Sterimol/B2: 4.96343  Sterimol/B3: 5.46167
  Sterimol/B4: 6.32326  Sterimol/L: 13.0695 
 
 Surface and Volume Properties
  Accessible surface: 551.737  Positive charged surface: 362.831  Negative charged surface: 188.906  Volume: 314
  Hydrophobic surface: 478.98  Hydrophilic surface: 72.757
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03580826
PUBCHEM-ZINC06174778