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PUBCHEM-ZINC03742604

 MMsINC code: MMs03067495
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1C)C)c(ccc2)C(C)C
InChI:   InChI=1/C21H23NO2/c1-12(2)15-6-5-7-17-18(11-19(23)24)21(22-20(15)17)16-9-8-13(3)10-14(16)4/h5-10,12,22H,11H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -6.23958  SlogP: 5.20221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132929  Sterimol/B1: 2.54198  Sterimol/B2: 3.61281  Sterimol/B3: 4.69644
  Sterimol/B4: 7.81489  Sterimol/L: 14.8541 
 
 Surface and Volume Properties
  Accessible surface: 595.834  Positive charged surface: 374.317  Negative charged surface: 218.682  Volume: 329.5
  Hydrophobic surface: 453.551  Hydrophilic surface: 142.283
 
 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


MMs03067496
PUBCHEM-ZINC03742604