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CHEMDIV-ZINC04302867

 MMsINC code: MMs00933277
Type: Neutral
Formula: C21H17NO3
SMILES:   Oc1ccc(cc1)C1(c2c(NC1=O)c(ccc2)C)c1ccc(O)cc1
InChI:   InChI=1/C21H17NO3/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15/h2-12,23-24H,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -4.49233  SlogP: 3.69272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293064  Sterimol/B1: 3.7208  Sterimol/B2: 5.46888  Sterimol/B3: 5.70954
  Sterimol/B4: 7.45213  Sterimol/L: 12.7737 
 
 Surface and Volume Properties
  Accessible surface: 558.053  Positive charged surface: 322.156  Negative charged surface: 235.897  Volume: 313
  Hydrophobic surface: 404.671  Hydrophilic surface: 153.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.