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CHEMDIV-ZINC06825671

 MMsINC code: MMs01044857
Type: Neutral
Formula: C20H19NO4
SMILES:   O1c2c(cccc2)C(O)=C(NC(=O)c2ccc(cc2)C(C)(C)C)C1=O
InChI:   InChI=1/C20H19NO4/c1-20(2,3)13-10-8-12(9-11-13)18(23)21-16-17(22)14-6-4-5-7-15(14)25-19(16)24/h4-11,22H,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -6.47068  SlogP: 3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365832  Sterimol/B1: 2.86514  Sterimol/B2: 2.86684  Sterimol/B3: 4.09065
  Sterimol/B4: 4.93673  Sterimol/L: 18.6677 
 
 Surface and Volume Properties
  Accessible surface: 578.517  Positive charged surface: 331.665  Negative charged surface: 246.851  Volume: 318.875
  Hydrophobic surface: 411.116  Hydrophilic surface: 167.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.