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ENAMINE-ZINC05257079

 MMsINC code: MMs01602531
Type: Neutral
Formula: C18H28O7
SMILES:   O1CCOCCOCCOc2c(OCCOCC1)cc(cc2)C(O)C
InChI:   InChI=1/C18H28O7/c1-15(19)16-2-3-17-18(14-16)25-13-11-23-9-7-21-5-4-20-6-8-22-10-12-24-17/h2-3,14-15,19H,4-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.415 g/mol  logS: -2.30327  SlogP: 1.673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363554  Sterimol/B1: 2.15407  Sterimol/B2: 3.92087  Sterimol/B3: 5.33142
  Sterimol/B4: 6.76437  Sterimol/L: 16.8931 
 
 Surface and Volume Properties
  Accessible surface: 634.829  Positive charged surface: 531.247  Negative charged surface: 103.582  Volume: 348.625
  Hydrophobic surface: 545.637  Hydrophilic surface: 89.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.