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PUBCHEM-ZINC03609867

 MMsINC code: MMs03021586
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C1CC1
InChI:   InChI=1/C16H25NO2/c1-16(2,3)17-10-13(18)11-19-15-7-5-4-6-14(15)12-8-9-12/h4-7,12-13,17-18H,8-11H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -3.04577  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549499  Sterimol/B1: 2.64987  Sterimol/B2: 4.16882  Sterimol/B3: 4.26259
  Sterimol/B4: 5.99567  Sterimol/L: 15.5518 
 
 Surface and Volume Properties
  Accessible surface: 544.688  Positive charged surface: 387.854  Negative charged surface: 156.834  Volume: 292
  Hydrophobic surface: 437.676  Hydrophilic surface: 107.012
 
 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:


MMs03021585
PUBCHEM-ZINC03609867