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MMsINC code: MMs01785790

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C19H15NO6/c21-13-6-7-14-12(9-17(23)26-15(14)10-13)8-16(22)20-18(19(24)25)11-4-2-1-3-5-11/h1-7,9-10,18,21H,8H2,(H,20,22)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7275 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.23687	SlogP: 2.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0895978	Sterimol/B1: 3.24846	Sterimol/B2: 3.51632	Sterimol/B3: 4.73213
Sterimol/B4: 6.91422	Sterimol/L: 15.8203

Surface and Volume Properties
Accessible surface: 594.565	Positive charged surface: 321.226	Negative charged surface: 273.338	Volume: 311.875
Hydrophobic surface: 365.608	Hydrophilic surface: 228.957

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01785791
IBS-ZINC02104107