MMsINC Database Search


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MMsINC code: MMs02241213

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1CC(=Cc2c1cc(O)cc2)c1ccc(O)c(OC)c1OC

InChI:

InChI=1/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.462 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.21783	SlogP: 3.048	Reactive groups: 0

Topological Properties
Globularity: 0.110681	Sterimol/B1: 1.969	Sterimol/B2: 2.74837	Sterimol/B3: 5.53335
Sterimol/B4: 6.0788	Sterimol/L: 15.3602

Surface and Volume Properties
Accessible surface: 528.602	Positive charged surface: 381.806	Negative charged surface: 146.796	Volume: 279.375
Hydrophobic surface: 401.02	Hydrophilic surface: 127.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.