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CHEMDIV-ZINC00166982

 MMsINC code: MMs00835100
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1c(OC)cccc1OC
InChI:   InChI=1/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -1.60531  SlogP: 1.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419464  Sterimol/B1: 2.32385  Sterimol/B2: 4.47213  Sterimol/B3: 4.78229
  Sterimol/B4: 6.93474  Sterimol/L: 18.3293 
 
 Surface and Volume Properties
  Accessible surface: 618.555  Positive charged surface: 520.168  Negative charged surface: 98.3869  Volume: 329.375
  Hydrophobic surface: 542.114  Hydrophilic surface: 76.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00835101
CHEMDIV-ZINC00166982