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ASINEX-ZINC00331803

 MMsINC code: MMs00119741
Type: Neutral
Formula: C19H20O5
SMILES:   O(C)c1cc(OCc2ccc(cc2)C(OC)=O)ccc1C(=O)CC
InChI:   InChI=1/C19H20O5/c1-4-17(20)16-10-9-15(11-18(16)22-2)24-12-13-5-7-14(8-6-13)19(21)23-3/h5-11H,4,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.14931  SlogP: 3.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032235  Sterimol/B1: 2.45431  Sterimol/B2: 3.25124  Sterimol/B3: 4.08975
  Sterimol/B4: 7.14753  Sterimol/L: 20.2324 
 
 Surface and Volume Properties
  Accessible surface: 621.011  Positive charged surface: 436.467  Negative charged surface: 184.544  Volume: 319.25
  Hydrophobic surface: 519.618  Hydrophilic surface: 101.393
 
 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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Ions/Tautomers related molecules: no related molecules available.