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MMsINC code: MMs02183621

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)c1cc2CC3(CC(C(O)=O)C(=O)CC3)C(=O)c2cc1

InChI:

InChI=1/C16H16O5/c1-21-10-2-3-11-9(6-10)7-16(14(11)18)5-4-13(17)12(8-16)15(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,19,20)/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5462 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.07305	SlogP: 1.87417	Reactive groups: 0

Topological Properties
Globularity: 0.117421	Sterimol/B1: 3.1228	Sterimol/B2: 3.40641	Sterimol/B3: 4.2343
Sterimol/B4: 4.73946	Sterimol/L: 15.251

Surface and Volume Properties
Accessible surface: 489.221	Positive charged surface: 307.421	Negative charged surface: 181.8	Volume: 259.625
Hydrophobic surface: 325.438	Hydrophilic surface: 163.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02183622
MDPI-ZINC03851981