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MMsINC code: MMs01713635

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O1CCCOc2cc(NC(=O)c3ccc(OC)cc3OC)c(cc12)C(O)=O

InChI:

InChI=1/C19H19NO7/c1-24-11-4-5-12(15(8-11)25-2)18(21)20-14-10-17-16(9-13(14)19(22)23)26-6-3-7-27-17/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.165 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -3.8764	SlogP: 2.8156	Reactive groups: 0

Topological Properties
Globularity: 0.0203834	Sterimol/B1: 2.70003	Sterimol/B2: 3.26751	Sterimol/B3: 5.28311
Sterimol/B4: 7.19309	Sterimol/L: 18.1791

Surface and Volume Properties
Accessible surface: 616.44	Positive charged surface: 468.286	Negative charged surface: 148.154	Volume: 332
Hydrophobic surface: 472.574	Hydrophilic surface: 143.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01713636
ENAMINE-ZINC06936838