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MMsINC code: MMs01886114

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

OC(=O)c1ccc(cc1C(=O)c1ccc(cc1)C(O)=O)C(C)(C)C

InChI:

InChI=1/C19H18O5/c1-19(2,3)13-8-9-14(18(23)24)15(10-13)16(20)11-4-6-12(7-5-11)17(21)22/h4-10H,1-3H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1022 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.41607	SlogP: 3.6115	Reactive groups: 0

Topological Properties
Globularity: 0.139639	Sterimol/B1: 2.96303	Sterimol/B2: 4.09042	Sterimol/B3: 5.65491
Sterimol/B4: 6.20606	Sterimol/L: 15.4458

Surface and Volume Properties
Accessible surface: 557.972	Positive charged surface: 318.538	Negative charged surface: 239.435	Volume: 306.5
Hydrophobic surface: 308.952	Hydrophilic surface: 249.02

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01886115
IBS-ZINC04428187