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PUBCHEM-ZINC05934291

 MMsINC code: MMs03452091
Type: Ionized
Formula: C14H20NO2+
SMILES:   O1C(COC1c1ccccc1)C1[NH2+]CCCC1
InChI:   InChI=1/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2/p+1/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -2.16999  SlogP: 1.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986667  Sterimol/B1: 2.67565  Sterimol/B2: 3.36393  Sterimol/B3: 4.76849
  Sterimol/B4: 5.43115  Sterimol/L: 13.9015 
 
 Surface and Volume Properties
  Accessible surface: 471.787  Positive charged surface: 353.025  Negative charged surface: 118.762  Volume: 244.25
  Hydrophobic surface: 422.493  Hydrophilic surface: 49.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03452090
PUBCHEM-ZINC05934291