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IBS-ZINC05477642

 MMsINC code: MMs01951044
Type: Neutral
Formula: C26H39NO3
SMILES:   O(C)c1cc(ccc1OC)CNCCC(CCC(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C26H39NO3/c1-19(2)7-9-23(22-10-12-24(13-11-22)30-20(3)4)15-16-27-18-21-8-14-25(28-5)26(17-21)29-6/h8,10-14,17,19-20,23,27H,7,9,15-16,18H2,1-6H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.602 g/mol  logS: -6.53818  SlogP: 6.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827739  Sterimol/B1: 2.35824  Sterimol/B2: 4.10219  Sterimol/B3: 4.88157
  Sterimol/B4: 11.4065  Sterimol/L: 19.236 
 
 Surface and Volume Properties
  Accessible surface: 806.236  Positive charged surface: 620.291  Negative charged surface: 185.944  Volume: 448.5
  Hydrophobic surface: 681.227  Hydrophilic surface: 125.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01951045
IBS-ZINC05477642