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MMsINC code: MMs00794720

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O(C(=O)C)c1cc(cc(OC(=O)C)c1)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H17NO7/c1-11(21)26-16-7-15(8-17(9-16)27-12(2)22)18(23)20-10-13-3-5-14(6-4-13)19(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6541 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -3.97535	SlogP: 2.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0475792	Sterimol/B1: 2.98398	Sterimol/B2: 3.42707	Sterimol/B3: 3.83982
Sterimol/B4: 8.74787	Sterimol/L: 19.0187

Surface and Volume Properties
Accessible surface: 656.749	Positive charged surface: 370.45	Negative charged surface: 286.299	Volume: 332.75
Hydrophobic surface: 428.333	Hydrophilic surface: 228.416

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00794721
CHEMBRIDGE-ZINC04831863