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CHEMDIV-ZINC04584218

 MMsINC code: MMs00938535
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-21(2)14-17-31-25-12-10-24(11-13-25)27(29,22(3)4)26(23-8-6-5-7-9-23)20-28-15-18-30-19-16-28/h5-13,21-22,26,29H,14-20H2,1-4H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -5.38975  SlogP: 5.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110913  Sterimol/B1: 2.69922  Sterimol/B2: 6.16915  Sterimol/B3: 6.29373
  Sterimol/B4: 6.72701  Sterimol/L: 19.2093 
 
 Surface and Volume Properties
  Accessible surface: 733.768  Positive charged surface: 542.588  Negative charged surface: 191.179  Volume: 453.25
  Hydrophobic surface: 627.332  Hydrophilic surface: 106.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00938536
CHEMDIV-ZINC04584218