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ASINEX-ZINC00136047

 MMsINC code: MMs00081101
Type: Neutral
Formula: C18H21F2NO3
SMILES:   Fc1cc(F)ccc1NC(=O)C1CC=CCC1C(OC(CC)C)=O
InChI:   InChI=1/C18H21F2NO3/c1-3-11(2)24-18(23)14-7-5-4-6-13(14)17(22)21-16-9-8-12(19)10-15(16)20/h4-5,8-11,13-14H,3,6-7H2,1-2H3,(H,21,22)/t11-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.366 g/mol  logS: -3.37275  SlogP: 3.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915909  Sterimol/B1: 2.72293  Sterimol/B2: 4.28474  Sterimol/B3: 4.52974
  Sterimol/B4: 7.79108  Sterimol/L: 15.3353 
 
 Surface and Volume Properties
  Accessible surface: 582.275  Positive charged surface: 353.747  Negative charged surface: 228.528  Volume: 312.125
  Hydrophobic surface: 476.548  Hydrophilic surface: 105.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.