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PUBCHEM-ZINC03745987

 MMsINC code: MMs03068134
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)CCCC
InChI:   InChI=1/C21H23NO2/c1-3-4-7-15-9-10-19-17(12-15)18(13-20(23)24)21(22-19)16-8-5-6-14(2)11-16/h5-6,8-12,22H,3-4,7,13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -6.59433  SlogP: 5.11296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366421  Sterimol/B1: 2.37679  Sterimol/B2: 4.26292  Sterimol/B3: 5.18422
  Sterimol/B4: 5.79803  Sterimol/L: 18.577 
 
 Surface and Volume Properties
  Accessible surface: 614.461  Positive charged surface: 387.568  Negative charged surface: 223.464  Volume: 333.5
  Hydrophobic surface: 485.165  Hydrophilic surface: 129.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068135
PUBCHEM-ZINC03745987