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IBS-ZINC05321931

 MMsINC code: MMs01938465
Type: Neutral
Formula: C28H41NO3
SMILES:   O(CC)c1cc(ccc1OC)CNCCC(C1CCCCC1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H41NO3/c1-5-31-28-19-22(11-16-27(28)30-4)20-29-18-17-26(23-9-7-6-8-10-23)24-12-14-25(15-13-24)32-21(2)3/h11-16,19,21,23,26,29H,5-10,17-18,20H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.64 g/mol  logS: -7.27857  SlogP: 6.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842023  Sterimol/B1: 2.24337  Sterimol/B2: 4.57664  Sterimol/B3: 6.68854
  Sterimol/B4: 10.6638  Sterimol/L: 19.359 
 
 Surface and Volume Properties
  Accessible surface: 836.686  Positive charged surface: 640.818  Negative charged surface: 195.868  Volume: 472
  Hydrophobic surface: 729.381  Hydrophilic surface: 107.305
 
 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


MMs01938466
IBS-ZINC05321931