MMsINC Database Search


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MMsINC code: MMs02091893

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C19H20O5/c1-21-14-11-17(23-3)19(18(12-14)24-4)15(20)10-9-13-7-5-6-8-16(13)22-2/h5-12H,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.45 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.16503	SlogP: 3.6171	Reactive groups: 1

Topological Properties
Globularity: 0.106625	Sterimol/B1: 2.56708	Sterimol/B2: 5.48904	Sterimol/B3: 6.35266
Sterimol/B4: 6.95691	Sterimol/L: 16.9334

Surface and Volume Properties
Accessible surface: 614.942	Positive charged surface: 461.634	Negative charged surface: 153.308	Volume: 321.875
Hydrophobic surface: 563.502	Hydrophilic surface: 51.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.