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ASINEX-ZINC04488161

 MMsINC code: MMs00341819
Type: Neutral
Formula: C20H19NO3
SMILES:   OC(=O)C(CC(=O)c1ccc(cc1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C20H19NO3/c1-12-7-9-14(10-8-12)18(22)11-16(20(23)24)19-13(2)21-17-6-4-3-5-15(17)19/h3-10,16,21H,11H2,1-2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.34869  SlogP: 4.22594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131859  Sterimol/B1: 2.52181  Sterimol/B2: 4.69344  Sterimol/B3: 5.27646
  Sterimol/B4: 6.60275  Sterimol/L: 17.0319 
 
 Surface and Volume Properties
  Accessible surface: 572.37  Positive charged surface: 319.706  Negative charged surface: 249.21  Volume: 313.75
  Hydrophobic surface: 452.551  Hydrophilic surface: 119.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00341820
ASINEX-ZINC04488161