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CHEMDIV-ZINC00166971

 MMsINC code: MMs00835091
Type: Ionized
Formula: C16H26NO4+
SMILES:   O(CC(O)C[NH+]1CCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO4/c1-19-14-7-6-8-15(20-2)16(14)21-12-13(18)11-17-9-4-3-5-10-17/h6-8,13,18H,3-5,9-12H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.387 g/mol  logS: -1.96113  SlogP: 0.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748655  Sterimol/B1: 2.48084  Sterimol/B2: 3.24777  Sterimol/B3: 4.05184
  Sterimol/B4: 8.32672  Sterimol/L: 15.2031 
 
 Surface and Volume Properties
  Accessible surface: 568.319  Positive charged surface: 481.022  Negative charged surface: 87.2974  Volume: 303.5
  Hydrophobic surface: 529.246  Hydrophilic surface: 39.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00835090
CHEMDIV-ZINC00166971