MMsINC Database Search


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MMsINC code: MMs02746741

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

Oc1cc(O)ccc1C(OC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C20H16O4/c21-16-11-12-17(18(22)13-16)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1921 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -4.57851	SlogP: 4.1397	Reactive groups: 0

Topological Properties
Globularity: 0.165874	Sterimol/B1: 2.30594	Sterimol/B2: 4.00597	Sterimol/B3: 4.39051
Sterimol/B4: 9.14368	Sterimol/L: 14.3053

Surface and Volume Properties
Accessible surface: 573.36	Positive charged surface: 312.293	Negative charged surface: 261.066	Volume: 309.75
Hydrophobic surface: 455.069	Hydrophilic surface: 118.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.