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ASINEX-ZINC00808062

 MMsINC code: MMs00173819
Type: Tautomer
Formula: C20H18N2O5
SMILES:   O=C1C(C(=O)C)C(N(C1=O)c1ccc(cc1)C(OCC)=O)c1ncccc1
InChI:   InChI=1/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,16-17H,3H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -3.42798  SlogP: 2.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654045  Sterimol/B1: 2.5969  Sterimol/B2: 4.01237  Sterimol/B3: 4.88964
  Sterimol/B4: 6.84444  Sterimol/L: 17.3287 
 
 Surface and Volume Properties
  Accessible surface: 593.176  Positive charged surface: 353.667  Negative charged surface: 239.509  Volume: 335.625
  Hydrophobic surface: 421.189  Hydrophilic surface: 171.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00173817
ASINEX-ZINC00808062