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PUBCHEM-ZINC05837768

 MMsINC code: MMs03408957
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C15H25NO2/c1-11(2)14-7-5-6-8-15(14)18-10-13(17)9-16-12(3)4/h5-8,11-13,16-17H,9-10H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.8206  SlogP: 1.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556283  Sterimol/B1: 2.34973  Sterimol/B2: 2.88634  Sterimol/B3: 4.90809
  Sterimol/B4: 7.28035  Sterimol/L: 15.4842 
 
 Surface and Volume Properties
  Accessible surface: 545.303  Positive charged surface: 400.233  Negative charged surface: 145.071  Volume: 280.125
  Hydrophobic surface: 426.741  Hydrophilic surface: 118.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03408956
PUBCHEM-ZINC05837768