MMsINC Database Search


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MMsINC code: MMs01738173

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(CC(=O)c1ccc(O)c(C)c1O)c1cc(OC)ccc1

InChI:

InChI=1/C16H16O5/c1-10-14(17)7-6-13(16(10)19)15(18)9-21-12-5-3-4-11(8-12)20-2/h3-8,17,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2603 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.02146	SlogP: 2.67652	Reactive groups: 0

Topological Properties
Globularity: 0.00765843	Sterimol/B1: 2.35945	Sterimol/B2: 2.50125	Sterimol/B3: 2.97544
Sterimol/B4: 5.49332	Sterimol/L: 17.9416

Surface and Volume Properties
Accessible surface: 528.321	Positive charged surface: 345.272	Negative charged surface: 183.049	Volume: 270
Hydrophobic surface: 402.299	Hydrophilic surface: 126.022

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.