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CHEMBRIDGE-ZINC04903901

 MMsINC code: MMs00810094
Type: Neutral
Formula: C18H19F2NO3
SMILES:   Fc1ccc(F)cc1NC(=O)C1C2CCC(C1C(O)=O)C2=C(C)C
InChI:   InChI=1/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)/t10-,11+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.35 g/mol  logS: -4.00688  SlogP: 3.5965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174893  Sterimol/B1: 2.10126  Sterimol/B2: 3.21833  Sterimol/B3: 4.66154
  Sterimol/B4: 6.97854  Sterimol/L: 13.8276 
 
 Surface and Volume Properties
  Accessible surface: 525.511  Positive charged surface: 326.87  Negative charged surface: 198.641  Volume: 300.875
  Hydrophobic surface: 449.236  Hydrophilic surface: 76.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00810095
CHEMBRIDGE-ZINC04903901