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CHEMBRIDGE-ZINC02739835

 MMsINC code: MMs00714601
Type: Neutral
Formula: C17H23ClFNO
SMILES:   Clc1cccc(F)c1\C=C\C(=O)NCC(CCCC)CC
InChI:   InChI=1/C17H23ClFNO/c1-3-5-7-13(4-2)12-20-17(21)11-10-14-15(18)8-6-9-16(14)19/h6,8-11,13H,3-5,7,12H2,1-2H3,(H,20,21)/b11-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.828 g/mol  logS: -5.85773  SlogP: 4.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304688  Sterimol/B1: 2.21929  Sterimol/B2: 2.55829  Sterimol/B3: 3.76498
  Sterimol/B4: 8.39653  Sterimol/L: 18.3002 
 
 Surface and Volume Properties
  Accessible surface: 605.426  Positive charged surface: 365.562  Negative charged surface: 239.864  Volume: 313
  Hydrophobic surface: 516.053  Hydrophilic surface: 89.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.