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CHEMDIV-ZINC00166978

 MMsINC code: MMs00835096
Type: Neutral
Formula: C16H26N2O4
SMILES:   O(CC(O)CN1CCN(CC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C16H26N2O4/c1-17-7-9-18(10-8-17)11-13(19)12-22-16-14(20-2)5-4-6-15(16)21-3/h4-6,13,19H,7-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -1.2781  SlogP: 0.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398544  Sterimol/B1: 2.75161  Sterimol/B2: 4.05205  Sterimol/B3: 5.68045
  Sterimol/B4: 6.12713  Sterimol/L: 17.5373 
 
 Surface and Volume Properties
  Accessible surface: 591.665  Positive charged surface: 515.488  Negative charged surface: 76.1775  Volume: 310.5
  Hydrophobic surface: 536.186  Hydrophilic surface: 55.479
 
 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


MMs00835097
CHEMDIV-ZINC00166978