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IBS-ZINC05500065

 MMsINC code: MMs01953948
Type: Neutral
Formula: C25H37NO3
SMILES:   O(CC)c1ccc(cc1OC)CNCCC(CCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H37NO3/c1-6-29-24-14-8-20(17-25(24)28-5)18-26-16-15-22(9-7-19(2)3)21-10-12-23(27-4)13-11-21/h8,10-14,17,19,22,26H,6-7,9,15-16,18H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.575 g/mol  logS: -6.21097  SlogP: 6.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938678  Sterimol/B1: 2.49748  Sterimol/B2: 6.25896  Sterimol/B3: 7.20998
  Sterimol/B4: 7.4166  Sterimol/L: 19.832 
 
 Surface and Volume Properties
  Accessible surface: 795.406  Positive charged surface: 609.805  Negative charged surface: 185.602  Volume: 432.25
  Hydrophobic surface: 684.861  Hydrophilic surface: 110.545
 
 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


MMs01953949
IBS-ZINC05500065