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MMsINC code: MMs03890307

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\C(Cc2ccc(O)cc2)C(O)=O)C1=O

InChI:

InChI=1/C19H15NO6/c21-12-7-5-11(6-8-12)9-15(18(23)24)20-10-14-17(22)13-3-1-2-4-16(13)26-19(14)25/h1-8,10,15,21-22H,9H2,(H,23,24)/b20-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.616 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.04525	SlogP: 2.34697	Reactive groups: 0

Topological Properties
Globularity: 0.117953	Sterimol/B1: 3.2206	Sterimol/B2: 4.57418	Sterimol/B3: 5.78194
Sterimol/B4: 6.58001	Sterimol/L: 14.6028

Surface and Volume Properties
Accessible surface: 583.809	Positive charged surface: 334.79	Negative charged surface: 249.019	Volume: 313.5
Hydrophobic surface: 356.675	Hydrophilic surface: 227.134

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03890308
PUBCHEM-ZINC06885912