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AURORAFEINCHEMIE-ZINC04295182

 MMsINC code: MMs00469341
Type: Neutral
Formula: C23H28FNO3
SMILES:   Fc1ccccc1CN1CCC2(O)C(CCCC2)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H28FNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3/t18-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.479 g/mol  logS: -4.50141  SlogP: 4.7701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190789  Sterimol/B1: 2.24403  Sterimol/B2: 4.38926  Sterimol/B3: 5.57425
  Sterimol/B4: 8.29855  Sterimol/L: 14.8525 
 
 Surface and Volume Properties
  Accessible surface: 603.088  Positive charged surface: 426.821  Negative charged surface: 176.266  Volume: 371.75
  Hydrophobic surface: 505.111  Hydrophilic surface: 97.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00469342
AURORAFEINCHEMIE-ZINC04295182