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PUBCHEM-ZINC03746161

 MMsINC code: MMs03068258
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)C(C)(C)C
InChI:   InChI=1/C21H23NO2/c1-13-6-5-7-14(10-13)20-17(12-19(23)24)16-11-15(21(2,3)4)8-9-18(16)22-20/h5-11,22H,12H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -6.59433  SlogP: 5.06789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736491  Sterimol/B1: 2.69682  Sterimol/B2: 3.39745  Sterimol/B3: 4.68672
  Sterimol/B4: 7.14289  Sterimol/L: 16.4881 
 
 Surface and Volume Properties
  Accessible surface: 589.901  Positive charged surface: 361.019  Negative charged surface: 224.884  Volume: 329.25
  Hydrophobic surface: 432.655  Hydrophilic surface: 157.246
 
 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


MMs03068259
PUBCHEM-ZINC03746161