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PUBCHEM-ZINC03742181

 MMsINC code: MMs03067168
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)c(C)c(cc2)C
InChI:   InChI=1/C21H23NO2/c1-12(2)15-6-8-16(9-7-15)21-18(11-19(23)24)17-10-5-13(3)14(4)20(17)22-21/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)=75.1944 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: 0.0522262  Sterimol/B1: 3.23556  Sterimol/B2: 3.70824  Sterimol/B3: 3.72283
  Sterimol/B4: 6.94794  Sterimol/L: 17.103 
 
 Surface and Volume Properties
  Accessible surface: 591.915  Positive charged surface: 366.338  Negative charged surface: 222.222  Volume: 330.375
  Hydrophobic surface: 453.49  Hydrophilic surface: 138.425
 
 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


MMs03067169
PUBCHEM-ZINC03742181