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ENAMINE-ZINC02639112

 MMsINC code: MMs01267834
Type: Ionized
Formula: C15H26NO+
SMILES:   OC(C[NH2+]C(CCCCC)C)c1ccccc1
InChI:   InChI=1/C15H25NO/c1-3-4-6-9-13(2)16-12-15(17)14-10-7-5-8-11-14/h5,7-8,10-11,13,15-17H,3-4,6,9,12H2,1-2H3/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -3.3003  SlogP: 2.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422757  Sterimol/B1: 3.03966  Sterimol/B2: 3.21289  Sterimol/B3: 3.59169
  Sterimol/B4: 6.38622  Sterimol/L: 17.5245 
 
 Surface and Volume Properties
  Accessible surface: 544.774  Positive charged surface: 399.822  Negative charged surface: 144.952  Volume: 273.75
  Hydrophobic surface: 453.339  Hydrophilic surface: 91.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01267833
ENAMINE-ZINC02639112