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PUBCHEM-ZINC05599694

 MMsINC code: MMs03319712
Type: Ionized
Formula: C18H34N2O4+2
SMILES:   O(CC(OCC[NH+](C)C)COCC[NH+](C)C)c1ccccc1OC
InChI:   InChI=1/C18H32N2O4/c1-19(2)10-12-22-14-16(23-13-11-20(3)4)15-24-18-9-7-6-8-17(18)21-5/h6-9,16H,10-15H2,1-5H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.48 g/mol  logS: -1.51792  SlogP: -1.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933332  Sterimol/B1: 3.50776  Sterimol/B2: 4.58688  Sterimol/B3: 4.8339
  Sterimol/B4: 6.65167  Sterimol/L: 17.0931 
 
 Surface and Volume Properties
  Accessible surface: 669.857  Positive charged surface: 597.13  Negative charged surface: 72.7271  Volume: 371.125
  Hydrophobic surface: 572.372  Hydrophilic surface: 97.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03319711
PUBCHEM-ZINC05599694