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MMsINC code: MMs00412754

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C22H17NO7/c24-20(13-29-15-4-2-1-3-5-15)23-14-6-8-16(9-7-14)30-17-10-11-18(21(25)26)19(12-17)22(27)28/h1-12H,13H2,(H,23,24)(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.616 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -5.1532	SlogP: 3.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0478507	Sterimol/B1: 3.45117	Sterimol/B2: 4.25218	Sterimol/B3: 4.44547
Sterimol/B4: 7.17133	Sterimol/L: 20.2104

Surface and Volume Properties
Accessible surface: 683.883	Positive charged surface: 388.605	Negative charged surface: 295.278	Volume: 359
Hydrophobic surface: 460.861	Hydrophilic surface: 223.022

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00412755
ASINEX-ZINC04954459