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PUBCHEM-ZINC04212551

 MMsINC code: MMs03101556
Type: Neutral
Formula: C15H23NO2
SMILES:   OC1CCCCC1C(N(C)C)c1cc(O)ccc1
InChI:   InChI=1/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.03754  SlogP: 2.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268974  Sterimol/B1: 3.005  Sterimol/B2: 3.09476  Sterimol/B3: 5.09366
  Sterimol/B4: 6.36843  Sterimol/L: 11.9919 
 
 Surface and Volume Properties
  Accessible surface: 467.467  Positive charged surface: 369.177  Negative charged surface: 98.2904  Volume: 260.375
  Hydrophobic surface: 384.658  Hydrophilic surface: 82.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03101557
PUBCHEM-ZINC04212551