MMsINC Database Search


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MMsINC code: MMs02091911

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1c(cccc1OC)\C=C\C(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.02 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.80308	SlogP: 3.3227	Reactive groups: 1

Topological Properties
Globularity: 0.0874352	Sterimol/B1: 3.13137	Sterimol/B2: 3.61595	Sterimol/B3: 4.79403
Sterimol/B4: 6.05781	Sterimol/L: 19.0976

Surface and Volume Properties
Accessible surface: 629.128	Positive charged surface: 470.107	Negative charged surface: 159.021	Volume: 326.625
Hydrophobic surface: 527.911	Hydrophilic surface: 101.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.