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ENAMINE-ZINC05523945

 MMsINC code: MMs01619956
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H23NO2/c1-10(2)15-8-13(16)9-17-14-6-5-11(3)12(4)7-14/h5-7,10,13,15-16H,8-9H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.57753  SlogP: 1.01494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275066  Sterimol/B1: 2.73061  Sterimol/B2: 3.04914  Sterimol/B3: 3.38064
  Sterimol/B4: 5.2834  Sterimol/L: 16.8353 
 
 Surface and Volume Properties
  Accessible surface: 528.748  Positive charged surface: 377.568  Negative charged surface: 151.18  Volume: 264.625
  Hydrophobic surface: 434.403  Hydrophilic surface: 94.345
 
 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:


MMs01619955
ENAMINE-ZINC05523945