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PUBCHEM-ZINC02001872

 MMsINC code: MMs02843909
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(N(C(=O)C)C)cc1
InChI:   InChI=1/C15H24N2O3/c1-11(2)16-9-14(19)10-20-15-7-5-13(6-8-15)17(4)12(3)18/h5-8,11,14,16,19H,9-10H2,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -1.73315  SlogP: 0.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192276  Sterimol/B1: 2.19857  Sterimol/B2: 3.60096  Sterimol/B3: 3.74154
  Sterimol/B4: 4.67443  Sterimol/L: 18.9167 
 
 Surface and Volume Properties
  Accessible surface: 579.751  Positive charged surface: 425.532  Negative charged surface: 154.219  Volume: 296.25
  Hydrophobic surface: 448.755  Hydrophilic surface: 130.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02843908
PUBCHEM-ZINC02001872