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PUBCHEM-ZINC03742257

 MMsINC code: MMs03067211
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1C)C)c(cc(c2)C)C
InChI:   InChI=1/C20H21NO2/c1-11-5-6-15(13(3)7-11)20-17(10-18(22)23)16-9-12(2)8-14(4)19(16)21-20/h5-9,21H,10H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.68306  SlogP: 4.69565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113336  Sterimol/B1: 3.733  Sterimol/B2: 4.52502  Sterimol/B3: 4.60371
  Sterimol/B4: 6.42478  Sterimol/L: 15.7794 
 
 Surface and Volume Properties
  Accessible surface: 569.432  Positive charged surface: 352.813  Negative charged surface: 213.783  Volume: 312.75
  Hydrophobic surface: 469.693  Hydrophilic surface: 99.739
 
 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


MMs03067212
PUBCHEM-ZINC03742257