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PUBCHEM-ZINC02016012

 MMsINC code: MMs02852165
Type: Ionized
Formula: C15H22NO2+
SMILES:   O1CC2[NH+](CCCC2c2cc(O)ccc12)CCC
InChI:   InChI=1/C15H21NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.0866  SlogP: 1.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448998  Sterimol/B1: 2.92487  Sterimol/B2: 3.03855  Sterimol/B3: 3.41548
  Sterimol/B4: 6.20557  Sterimol/L: 15.5269 
 
 Surface and Volume Properties
  Accessible surface: 475.576  Positive charged surface: 358.215  Negative charged surface: 117.361  Volume: 258.375
  Hydrophobic surface: 382.944  Hydrophilic surface: 92.632
 
 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:


MMs02852164
PUBCHEM-ZINC02016012