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PUBCHEM-ZINC05958019

 MMsINC code: MMs03460857
Type: Neutral
Formula: C15H23NO2
SMILES:   OC1(CCCCC1CN(C)C)c1cc(O)ccc1
InChI:   InChI=1/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.03754  SlogP: 2.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315557  Sterimol/B1: 2.24419  Sterimol/B2: 2.97218  Sterimol/B3: 5.44598
  Sterimol/B4: 6.3963  Sterimol/L: 11.9816 
 
 Surface and Volume Properties
  Accessible surface: 446.379  Positive charged surface: 353.417  Negative charged surface: 92.9615  Volume: 258.875
  Hydrophobic surface: 365.673  Hydrophilic surface: 80.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03460858
PUBCHEM-ZINC05958019