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ENAMINE-ZINC00246443

 MMsINC code: MMs01227577
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H25NO2/c1-11-6-7-14(8-12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.90474  SlogP: 1.40504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370445  Sterimol/B1: 3.02819  Sterimol/B2: 3.49803  Sterimol/B3: 3.67047
  Sterimol/B4: 5.3803  Sterimol/L: 17.0195 
 
 Surface and Volume Properties
  Accessible surface: 547.189  Positive charged surface: 389.08  Negative charged surface: 158.109  Volume: 282.625
  Hydrophobic surface: 448.124  Hydrophilic surface: 99.065
 
 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:


MMs01227576
ENAMINE-ZINC00246443