MMsINC Database Search


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MMsINC code: MMs03220468

Type: Neutral
Formula: C₁₇H₁₈N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C17H18N2O7/c1-24-13-4-9(5-14(25-2)16(13)26-3)8-18-19-17(23)10-6-11(20)15(22)12(21)7-10/h4-8,20-22H,1-3H3,(H,19,23)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.788 kcal/mol

Physical Properties
Molecular Weight: 362.338 g/mol	logS: -2.60344	SlogP: 1.5931	Reactive groups: 0

Topological Properties
Globularity: 0.0123926	Sterimol/B1: 2.15116	Sterimol/B2: 2.45665	Sterimol/B3: 3.20999
Sterimol/B4: 9.41872	Sterimol/L: 19.0312

Surface and Volume Properties
Accessible surface: 642.069	Positive charged surface: 478.374	Negative charged surface: 163.695	Volume: 322.25
Hydrophobic surface: 404.846	Hydrophilic surface: 237.223

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: no related molecules available.