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AURORAFEINCHEMIE-ZINC05438168

 MMsINC code: MMs00475366
Type: Neutral
Formula: C24H30FNO3
SMILES:   Fc1ccccc1CN1CCC2(O)C(CCCC2)C1c1cc(OCC)c(O)cc1
InChI:   InChI=1/C24H30FNO3/c1-2-29-22-15-17(10-11-21(22)27)23-19-8-5-6-12-24(19,28)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27-28H,2,5-6,8,12-14,16H2,1H3/t19-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.506 g/mol  logS: -4.82862  SlogP: 5.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180113  Sterimol/B1: 2.54392  Sterimol/B2: 4.25564  Sterimol/B3: 5.84831
  Sterimol/B4: 7.82781  Sterimol/L: 16.1965 
 
 Surface and Volume Properties
  Accessible surface: 635.159  Positive charged surface: 443.958  Negative charged surface: 191.201  Volume: 388.25
  Hydrophobic surface: 517.62  Hydrophilic surface: 117.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00475367
AURORAFEINCHEMIE-ZINC05438168