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PUBCHEM-ZINC03752569

 MMsINC code: MMs03070304
Type: Neutral
Formula: C21H17NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C21H17NO2/c1-13-9-10-19-17(11-13)18(12-20(23)24)21(22-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-11,22H,12H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -6.45263  SlogP: 4.92359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195454  Sterimol/B1: 4.31323  Sterimol/B2: 4.44078  Sterimol/B3: 5.19284
  Sterimol/B4: 5.37435  Sterimol/L: 15.118 
 
 Surface and Volume Properties
  Accessible surface: 560.063  Positive charged surface: 317.667  Negative charged surface: 232.652  Volume: 310.5
  Hydrophobic surface: 452.619  Hydrophilic surface: 107.444
 
 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


MMs03070305
PUBCHEM-ZINC03752569