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CHEMDIV-ZINC00166975

 MMsINC code: MMs00835095
Type: Ionized
Formula: C16H27N2O4+
SMILES:   O(CC(O)CN1CC[NH+](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/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -1.25371  SlogP: -0.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484043  Sterimol/B1: 2.88486  Sterimol/B2: 3.98779  Sterimol/B3: 5.82954
  Sterimol/B4: 5.90119  Sterimol/L: 17.5961 
 
 Surface and Volume Properties
  Accessible surface: 599.27  Positive charged surface: 524.436  Negative charged surface: 74.8343  Volume: 317.125
  Hydrophobic surface: 507.305  Hydrophilic surface: 91.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00835094
CHEMDIV-ZINC00166975