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PUBCHEM-ZINC03609048

 MMsINC code: MMs03021148
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(C(C)c1ccccc1)CC(O)C[NH2+]C(C)C
InChI:   InChI=1/C14H23NO2/c1-11(2)15-9-14(16)10-17-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3/p+1/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.02272  SlogP: 1.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559732  Sterimol/B1: 3.34675  Sterimol/B2: 3.39529  Sterimol/B3: 3.79648
  Sterimol/B4: 4.82389  Sterimol/L: 16.0067 
 
 Surface and Volume Properties
  Accessible surface: 527.096  Positive charged surface: 372.24  Negative charged surface: 154.856  Volume: 265
  Hydrophobic surface: 419.366  Hydrophilic surface: 107.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03021147
PUBCHEM-ZINC03609048