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MMsINC code: MMs03451473

Type: Neutral
Formula: C₁₉H₁₃NO₆

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C19H13NO6/c21-15-8-2-10(9-14(15)19(25)26)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.955 kcal/mol

Physical Properties
Molecular Weight: 351.314 g/mol	logS: -3.58852	SlogP: 3.2128	Reactive groups: 0

Topological Properties
Globularity: 0.00182528	Sterimol/B1: 2.12798	Sterimol/B2: 2.17887	Sterimol/B3: 2.41765
Sterimol/B4: 8.10301	Sterimol/L: 17.4164

Surface and Volume Properties
Accessible surface: 583.47	Positive charged surface: 322.389	Negative charged surface: 255.545	Volume: 306.75
Hydrophobic surface: 303.896	Hydrophilic surface: 279.574

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03451474
PUBCHEM-ZINC05933572