MMsINC Database Search


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MMsINC code: MMs00326022

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20O5/c1-21-15-7-10-17(22-2)14(11-15)5-8-16(20)13-6-9-18(23-3)19(12-13)24-4/h5-12H,1-4H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.426 kcal/mol

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

Topological Properties
Globularity: 0.00715686	Sterimol/B1: 2.37467	Sterimol/B2: 2.37765	Sterimol/B3: 2.56691
Sterimol/B4: 9.34931	Sterimol/L: 15.8023

Surface and Volume Properties
Accessible surface: 619.969	Positive charged surface: 459.881	Negative charged surface: 160.087	Volume: 318
Hydrophobic surface: 554.032	Hydrophilic surface: 65.937

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.