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IBS-ZINC05093681

 MMsINC code: MMs01922290
Type: Neutral
Formula: C27H30FNO
SMILES:   Fc1ccc(cc1)C1(O)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H30FNO/c1-3-10-24-26(21-13-8-5-9-14-21)29-25(20-11-6-4-7-12-20)19(2)27(24,30)22-15-17-23(28)18-16-22/h4-9,11-19,24-26,29-30H,3,10H2,1-2H3/t19-,24+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.541 g/mol  logS: -6.73998  SlogP: 6.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437135  Sterimol/B1: 2.43408  Sterimol/B2: 3.54108  Sterimol/B3: 8.75024
  Sterimol/B4: 9.06576  Sterimol/L: 14.0314 
 
 Surface and Volume Properties
  Accessible surface: 644.865  Positive charged surface: 374.924  Negative charged surface: 269.94  Volume: 404.5
  Hydrophobic surface: 583.949  Hydrophilic surface: 60.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01922291
IBS-ZINC05093681