MMsINC Database Search


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MMsINC code: MMs02272289

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C18H20O4/c1-19-15-7-5-6-13(10-15)8-9-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.467 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.46058	SlogP: 3.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0150932	Sterimol/B1: 2.73427	Sterimol/B2: 2.87002	Sterimol/B3: 5.24274
Sterimol/B4: 6.28841	Sterimol/L: 17.7929

Surface and Volume Properties
Accessible surface: 580.815	Positive charged surface: 444.205	Negative charged surface: 136.61	Volume: 300
Hydrophobic surface: 550.856	Hydrophilic surface: 29.959

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.