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MMsINC code: MMs00496886

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2ccccc2)cc1OC

InChI:

InChI=1/C17H17NO6/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.9 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.50185	SlogP: 2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0205657	Sterimol/B1: 2.55796	Sterimol/B2: 3.32147	Sterimol/B3: 5.76193
Sterimol/B4: 6.2339	Sterimol/L: 18.6116

Surface and Volume Properties
Accessible surface: 586.13	Positive charged surface: 404.547	Negative charged surface: 181.583	Volume: 301.625
Hydrophobic surface: 440.637	Hydrophilic surface: 145.493

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00496887
CHEMBLOCK-ZINC00094004