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ASINEX-ZINC00044860

 MMsINC code: MMs00063768
Type: Tautomer
Formula: C19H23NO5
SMILES:   Oc1ccc(cc1)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,15-17,21H,3,5-6H2,1-2,4H3/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.06034  SlogP: 2.8226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209121  Sterimol/B1: 2.28787  Sterimol/B2: 3.47391  Sterimol/B3: 5.91778
  Sterimol/B4: 10.0404  Sterimol/L: 14.6286 
 
 Surface and Volume Properties
  Accessible surface: 615.778  Positive charged surface: 429.617  Negative charged surface: 186.161  Volume: 329.5
  Hydrophobic surface: 446.347  Hydrophilic surface: 169.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00063766
ASINEX-ZINC00044860