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ASINEX-ZINC04616060

 MMsINC code: MMs00356405
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3243 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: 0.240601  Sterimol/B1: 2.29998  Sterimol/B2: 2.8333  Sterimol/B3: 6.05894
  Sterimol/B4: 8.1899  Sterimol/L: 13.525 
 
 Surface and Volume Properties
  Accessible surface: 576.93  Positive charged surface: 355.992  Negative charged surface: 220.937  Volume: 313.25
  Hydrophobic surface: 481.842  Hydrophilic surface: 95.088
 
 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.