MMsINC Database Search


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MMsINC code: MMs00836860

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)\C=C(\O)/c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-21-16-8-7-11(9-17(16)22-2)14(19)10-15(20)12-5-3-4-6-13(12)18/h3-10,18,20H,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.565 kcal/mol

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

Topological Properties
Globularity: 0.0667408	Sterimol/B1: 3.74649	Sterimol/B2: 3.8224	Sterimol/B3: 3.83077
Sterimol/B4: 6.94521	Sterimol/L: 15.4515

Surface and Volume Properties
Accessible surface: 539.739	Positive charged surface: 371.198	Negative charged surface: 168.541	Volume: 281
Hydrophobic surface: 425.786	Hydrophilic surface: 113.953

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:

MMs00836857
CHEMDIV-ZINC00187315