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IBS-ZINC02130932

 MMsINC code: MMs01792871
Type: Neutral
Formula: C26H34N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCCC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C26H34N2O5/c1-6-7-8-13-27-21-12-10-18-19(15-22(21)30)20(28-16(2)29)11-9-17-14-23(31-3)25(32-4)26(33-5)24(17)18/h10,12,14-15,20H,6-9,11,13H2,1-5H3,(H,27,30)(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.567 g/mol  logS: -5.48389  SlogP: 3.71947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.097944  Sterimol/B1: 4.40015  Sterimol/B2: 4.94645  Sterimol/B3: 5.08745
  Sterimol/B4: 9.29821  Sterimol/L: 20.5652 
 
 Surface and Volume Properties
  Accessible surface: 766.884  Positive charged surface: 600.6  Negative charged surface: 166.284  Volume: 449.375
  Hydrophobic surface: 640.046  Hydrophilic surface: 126.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.