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PUBCHEM-ZINC01845076

 MMsINC code: MMs02823564
Type: Neutral
Formula: C17H27NO6
SMILES:   O(C)c1c(OC)cc(OCC(OCCN(CC)CC)=O)cc1OC
InChI:   InChI=1/C17H27NO6/c1-6-18(7-2)8-9-23-16(19)12-24-13-10-14(20-3)17(22-5)15(11-13)21-4/h10-11H,6-9,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.404 g/mol  logS: -2.54688  SlogP: 1.9762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661419  Sterimol/B1: 2.30326  Sterimol/B2: 4.74727  Sterimol/B3: 5.97736
  Sterimol/B4: 6.11557  Sterimol/L: 17.2585 
 
 Surface and Volume Properties
  Accessible surface: 665.897  Positive charged surface: 549.747  Negative charged surface: 116.151  Volume: 340.625
  Hydrophobic surface: 555.39  Hydrophilic surface: 110.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02823565
PUBCHEM-ZINC01845076