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IFLAB-ZINC02476185

 MMsINC code: MMs01991853
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CC(O)C[NH2+]C(CO)(C)C)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO3/c1-11-5-6-14(12(2)7-11)19-9-13(18)8-16-15(3,4)10-17/h5-7,13,16-18H,8-10H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.06154  SlogP: 0.37744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402124  Sterimol/B1: 3.07854  Sterimol/B2: 3.36558  Sterimol/B3: 3.79162
  Sterimol/B4: 5.75246  Sterimol/L: 17.7569 
 
 Surface and Volume Properties
  Accessible surface: 557.059  Positive charged surface: 405.281  Negative charged surface: 151.779  Volume: 287.875
  Hydrophobic surface: 436.771  Hydrophilic surface: 120.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01991852
IFLAB-ZINC02476185