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MMsINC code: MMs00772459

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO5/c21-14-6-8-17(16(10-14)19(23)24)20-18(22)11-25-15-7-5-12-3-1-2-4-13(12)9-15/h1-10,21H,11H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8298 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.91702	SlogP: 3.2611	Reactive groups: 0

Topological Properties
Globularity: 0.0113343	Sterimol/B1: 2.52081	Sterimol/B2: 2.89907	Sterimol/B3: 4.73093
Sterimol/B4: 4.96582	Sterimol/L: 19.1333

Surface and Volume Properties
Accessible surface: 592.347	Positive charged surface: 332.179	Negative charged surface: 249.097	Volume: 305.125
Hydrophobic surface: 406.727	Hydrophilic surface: 185.62

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

MMs00772460
CHEMBRIDGE-ZINC04598696