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IFLAB-ZINC03108272

MMsINC code: MMs02005156

Type: Neutral
Formula: C23H22FNO2
SMILES:   Fc1ccccc1OC(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC
InChI:   InChI=1/C23H22FNO2/c1-2-3-4-7-17-10-15-21(25-16-17)18-11-13-19(14-12-18)23(26)27-22-9-6-5-8-20(22)24/h5-6,8-16H,2-4,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.432 g/mol  logS: -7.15231  SlogP: 5.83957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293398  Sterimol/B1: 2.60809  Sterimol/B2: 2.83981  Sterimol/B3: 4.37178
  Sterimol/B4: 4.50093  Sterimol/L: 23.6585 
 
 Surface and Volume Properties
  Accessible surface: 672.799  Positive charged surface: 406.26  Negative charged surface: 262.502  Volume: 364.25
  Hydrophobic surface: 608.528  Hydrophilic surface: 64.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.