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PUBCHEM-ZINC02016012

 MMsINC code: MMs02852164
Type: Neutral
Formula: C15H21NO2
SMILES:   O1CC2N(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/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.11099  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471721  Sterimol/B1: 2.81959  Sterimol/B2: 3.2007  Sterimol/B3: 3.62881
  Sterimol/B4: 5.98608  Sterimol/L: 15.0268 
 
 Surface and Volume Properties
  Accessible surface: 470.232  Positive charged surface: 348.59  Negative charged surface: 121.642  Volume: 252.5
  Hydrophobic surface: 386.036  Hydrophilic surface: 84.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02852165
PUBCHEM-ZINC02016012