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PUBCHEM-ZINC03742316

 MMsINC code: MMs03067255
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1cc(ccc1C)C)c(ccc2C)C
InChI:   InChI=1/C20H21NO2/c1-11-5-6-12(2)15(9-11)20-16(10-17(22)23)18-13(3)7-8-14(4)19(18)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)=74.2152 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: 0.190371  Sterimol/B1: 2.43979  Sterimol/B2: 4.05065  Sterimol/B3: 6.65247
  Sterimol/B4: 7.03703  Sterimol/L: 13.9461 
 
 Surface and Volume Properties
  Accessible surface: 551.211  Positive charged surface: 330.037  Negative charged surface: 218.652  Volume: 312.625
  Hydrophobic surface: 456.377  Hydrophilic surface: 94.834
 
 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


MMs03067256
PUBCHEM-ZINC03742316