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MMsINC code: MMs01785792

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5389 kcal/mol

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

Topological Properties
Globularity: 0.0753098	Sterimol/B1: 3.49652	Sterimol/B2: 4.19247	Sterimol/B3: 5.29336
Sterimol/B4: 5.34502	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 589.331	Positive charged surface: 324.274	Negative charged surface: 265.057	Volume: 310.375
Hydrophobic surface: 364.355	Hydrophilic surface: 224.976

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

MMs01785793
IBS-ZINC02104108