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MMsINC code: MMs03485322

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)=O)c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H16O6/c1-24-12-8-6-11(7-9-12)14(10-16(20)21)17-18(22)13-4-2-3-5-15(13)25-19(17)23/h2-9,14,22H,10H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.554 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.08674	SlogP: 3.1418	Reactive groups: 0

Topological Properties
Globularity: 0.191004	Sterimol/B1: 2.19453	Sterimol/B2: 3.43051	Sterimol/B3: 5.12018
Sterimol/B4: 7.89018	Sterimol/L: 14.6516

Surface and Volume Properties
Accessible surface: 547.439	Positive charged surface: 330.892	Negative charged surface: 216.547	Volume: 306.125
Hydrophobic surface: 392.173	Hydrophilic surface: 155.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03485323
PUBCHEM-ZINC06006838