MMsINC Database Search


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MMsINC code: MMs00326660

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O1c2cc(ccc2OC1)C(O\N=C(\N)/c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H16N2O6/c1-21-12-5-3-10(7-14(12)22-2)16(18)19-25-17(20)11-4-6-13-15(8-11)24-9-23-13/h3-8H,9H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.953 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.98409	SlogP: 1.9098	Reactive groups: 0

Topological Properties
Globularity: 0.00516534	Sterimol/B1: 1.969	Sterimol/B2: 2.38681	Sterimol/B3: 2.77469
Sterimol/B4: 7.59035	Sterimol/L: 19.4896

Surface and Volume Properties
Accessible surface: 600.531	Positive charged surface: 414.312	Negative charged surface: 186.219	Volume: 306
Hydrophobic surface: 425.726	Hydrophilic surface: 174.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.