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PUBCHEM-ZINC03651806

 MMsINC code: MMs03034263
Type: Ionized
Formula: C16H24NO2+
SMILES:   Oc1c2CCC3[NH+](CCCC3c2ccc1O)CCC
InChI:   InChI=1/C16H23NO2/c1-2-9-17-10-3-4-12-11-6-8-15(18)16(19)13(11)5-7-14(12)17/h6,8,12,14,18-19H,2-5,7,9-10H2,1H3/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -1.91107  SlogP: 1.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447837  Sterimol/B1: 2.94852  Sterimol/B2: 3.03376  Sterimol/B3: 3.10318
  Sterimol/B4: 6.53307  Sterimol/L: 15.7354 
 
 Surface and Volume Properties
  Accessible surface: 494.613  Positive charged surface: 376.985  Negative charged surface: 117.628  Volume: 274.25
  Hydrophobic surface: 378.575  Hydrophilic surface: 116.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03034262
PUBCHEM-ZINC03651806