MMsINC Database Search


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MMsINC code: MMs00598275

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H16N2O5/c1-11(20)24-15-8-3-12(9-16(15)23-2)10-18-19-17(22)13-4-6-14(21)7-5-13/h3-10,21H,1-2H3,(H,19,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.013 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.5801	SlogP: 2.09	Reactive groups: 0

Topological Properties
Globularity: 0.0104894	Sterimol/B1: 2.45907	Sterimol/B2: 2.83466	Sterimol/B3: 3.16252
Sterimol/B4: 6.84057	Sterimol/L: 20.0013

Surface and Volume Properties
Accessible surface: 608.517	Positive charged surface: 379.388	Negative charged surface: 229.129	Volume: 303.375
Hydrophobic surface: 435.57	Hydrophilic surface: 172.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00598276
CHEMBRIDGE-ZINC00250761