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IBS-ZINC05477628

 MMsINC code: MMs01951030
Type: Neutral
Formula: C23H24FNO3
SMILES:   Fc1ccc(cc1)C(CC(=O)NCc1occc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C23H24FNO3/c1-16(2)28-20-11-7-18(8-12-20)22(17-5-9-19(24)10-6-17)14-23(26)25-15-21-4-3-13-27-21/h3-13,16,22H,14-15H2,1-2H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.447 g/mol  logS: -5.63611  SlogP: 5.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722874  Sterimol/B1: 2.934  Sterimol/B2: 3.25217  Sterimol/B3: 4.65003
  Sterimol/B4: 9.88912  Sterimol/L: 19.2911 
 
 Surface and Volume Properties
  Accessible surface: 692.055  Positive charged surface: 405.394  Negative charged surface: 286.662  Volume: 374.5
  Hydrophobic surface: 589.602  Hydrophilic surface: 102.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.