MMsINC Database Search


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MMsINC code: MMs02626735

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

o1c(-c2cc(OC)c(O)cc2)c(C)c(C)c1-c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.51 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -5.47169	SlogP: 4.65884	Reactive groups: 0

Topological Properties
Globularity: 0.142923	Sterimol/B1: 2.33306	Sterimol/B2: 4.13327	Sterimol/B3: 4.52247
Sterimol/B4: 8.18856	Sterimol/L: 16.2843

Surface and Volume Properties
Accessible surface: 607.87	Positive charged surface: 430.42	Negative charged surface: 177.449	Volume: 326.75
Hydrophobic surface: 487.923	Hydrophilic surface: 119.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.