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IBS-ZINC02130087

 MMsINC code: MMs01792547
Type: Tautomer
Formula: C19H16O5
SMILES:   O\1c2c(ccc(OCC(=O)C)c2)C(=O)/C/1=C\c1cc(OC)ccc1
InChI:   InChI=1/C19H16O5/c1-12(20)11-23-15-6-7-16-17(10-15)24-18(19(16)21)9-13-4-3-5-14(8-13)22-2/h3-10H,11H2,1-2H3/b18-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -4.98796  SlogP: 3.2792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00582519  Sterimol/B1: 2.38254  Sterimol/B2: 2.39899  Sterimol/B3: 4.40617
  Sterimol/B4: 7.4559  Sterimol/L: 17.9955 
 
 Surface and Volume Properties
  Accessible surface: 586.629  Positive charged surface: 356.796  Negative charged surface: 229.833  Volume: 302.5
  Hydrophobic surface: 483.427  Hydrophilic surface: 103.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01792546
IBS-ZINC02130087