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CHEMBRIDGE-ZINC01769226

 MMsINC code: MMs00695831
Type: Neutral
Formula: C19H23NO2
SMILES:   OC1(CCN(CC1C(O)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-20-13-12-19(22,16-10-6-3-7-11-16)17(14-20)18(21)15-8-4-2-5-9-15/h2-11,17-18,21-22H,12-14H2,1H3/t17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.04609  SlogP: 2.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160751  Sterimol/B1: 2.29137  Sterimol/B2: 2.45521  Sterimol/B3: 4.82105
  Sterimol/B4: 8.85886  Sterimol/L: 13.5818 
 
 Surface and Volume Properties
  Accessible surface: 517.537  Positive charged surface: 342.842  Negative charged surface: 174.695  Volume: 302.625
  Hydrophobic surface: 467.777  Hydrophilic surface: 49.76
 
 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


MMs00695832
CHEMBRIDGE-ZINC01769226