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PUBCHEM-ZINC03742177

 MMsINC code: MMs03067162
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)CC)c(C)c(cc2)C
InChI:   InChI=1/C20H21NO2/c1-4-14-6-8-15(9-7-14)20-17(11-18(22)23)16-10-5-12(2)13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.72436  SlogP: 4.64118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435404  Sterimol/B1: 2.45605  Sterimol/B2: 3.19711  Sterimol/B3: 3.89617
  Sterimol/B4: 7.65701  Sterimol/L: 16.8961 
 
 Surface and Volume Properties
  Accessible surface: 572.11  Positive charged surface: 345.836  Negative charged surface: 222.759  Volume: 315
  Hydrophobic surface: 451.595  Hydrophilic surface: 120.515
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067163
PUBCHEM-ZINC03742177