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MMsINC code: MMs03175640

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17NO7/c1-11(20)26-14-7-8-16(15(9-14)18(22)23)19-17(21)10-25-13-5-3-12(24-2)4-6-13/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.484 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -3.80499	SlogP: 2.3362	Reactive groups: 0

Topological Properties
Globularity: 0.0187836	Sterimol/B1: 2.87768	Sterimol/B2: 3.07073	Sterimol/B3: 3.57899
Sterimol/B4: 7.04447	Sterimol/L: 21.2008

Surface and Volume Properties
Accessible surface: 632.289	Positive charged surface: 397.717	Negative charged surface: 234.572	Volume: 317.875
Hydrophobic surface: 448.916	Hydrophilic surface: 183.373

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

MMs03175641
PUBCHEM-ZINC04824108