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IBS-ZINC04337781

 MMsINC code: MMs01885158
Type: Neutral
Formula: C17H27NO4
SMILES:   O1CCCC1CNCC(COc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-13(10-18-11-14-6-5-9-21-14)12-22-17-15(19-2)7-4-8-16(17)20-3/h4,7-8,13-14,18H,5-6,9-12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.40152  SlogP: 2.4873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383079  Sterimol/B1: 2.2022  Sterimol/B2: 4.56129  Sterimol/B3: 4.59297
  Sterimol/B4: 7.25363  Sterimol/L: 18.2378 
 
 Surface and Volume Properties
  Accessible surface: 622.455  Positive charged surface: 517.655  Negative charged surface: 104.799  Volume: 318.75
  Hydrophobic surface: 577.933  Hydrophilic surface: 44.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01885159
IBS-ZINC04337781