MMsINC Database Search


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MMsINC code: MMs03203515

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C17H16O5/c1-21-12-8-14(19)17(16(9-12)22-2)15(20)10-13(18)11-6-4-3-5-7-11/h3-10,18-19H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.055 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.1912	Reactive groups: 1

Topological Properties
Globularity: 0.0573606	Sterimol/B1: 3.58856	Sterimol/B2: 3.72516	Sterimol/B3: 4.27747
Sterimol/B4: 6.39967	Sterimol/L: 15.7302

Surface and Volume Properties
Accessible surface: 534.523	Positive charged surface: 378.124	Negative charged surface: 156.399	Volume: 281
Hydrophobic surface: 432.773	Hydrophilic surface: 101.75

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03203511
PUBCHEM-ZINC05115702