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PUBCHEM-ZINC05760477

 MMsINC code: MMs03373892
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2C=CCCc2ccc1
InChI:   InChI=1/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h4-5,7-9,12,14,17-18H,3,6,10-11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.80176  SlogP: 1.35747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289127  Sterimol/B1: 2.26618  Sterimol/B2: 3.58992  Sterimol/B3: 3.89243
  Sterimol/B4: 6.48973  Sterimol/L: 16.5294 
 
 Surface and Volume Properties
  Accessible surface: 545.898  Positive charged surface: 399.812  Negative charged surface: 146.086  Volume: 283.5
  Hydrophobic surface: 443.307  Hydrophilic surface: 102.591
 
 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:


MMs03373891
PUBCHEM-ZINC05760477