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CHEMDIV-ZINC02923954

 MMsINC code: MMs00891964
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CCCOCC
InChI:   InChI=1/C14H23NO3/c1-4-18-9-5-8-15-11-12-10-13(16-2)6-7-14(12)17-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.87337  SlogP: 1.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398848  Sterimol/B1: 2.49856  Sterimol/B2: 4.05699  Sterimol/B3: 4.68008
  Sterimol/B4: 4.9472  Sterimol/L: 18.687 
 
 Surface and Volume Properties
  Accessible surface: 561.066  Positive charged surface: 476.233  Negative charged surface: 84.8334  Volume: 274.5
  Hydrophobic surface: 499.44  Hydrophilic surface: 61.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00891963
CHEMDIV-ZINC02923954