MMsINC Database Search


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MMsINC code: MMs00596291

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

o1c(nnc1-c1cc2OCOc2cc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H14N2O5/c1-20-12-5-3-10(7-14(12)21-2)16-18-19-17(24-16)11-4-6-13-15(8-11)23-9-22-13/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.578 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -6.09343	SlogP: 3.1495	Reactive groups: 0

Topological Properties
Globularity: 0.00612441	Sterimol/B1: 1.969	Sterimol/B2: 2.42405	Sterimol/B3: 2.73794
Sterimol/B4: 7.56929	Sterimol/L: 18.771

Surface and Volume Properties
Accessible surface: 576.372	Positive charged surface: 394.749	Negative charged surface: 181.622	Volume: 291.75
Hydrophobic surface: 437.847	Hydrophilic surface: 138.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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.