MMsINC Database Search


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MMsINC code: MMs03562838

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₅

SMILES:

Brc1cc(OC)cc(\C=N\NC(=O)c2ccc(OC)cc2OC)c1O

InChI:

InChI=1/C17H17BrN2O5/c1-23-11-4-5-13(15(8-11)25-3)17(22)20-19-9-10-6-12(24-2)7-14(18)16(10)21/h4-9,21H,1-3H3,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.307 kcal/mol

Physical Properties
Molecular Weight: 409.236 g/mol	logS: -4.41773	SlogP: 2.9444	Reactive groups: 0

Topological Properties
Globularity: 0.00501364	Sterimol/B1: 1.969	Sterimol/B2: 2.37929	Sterimol/B3: 2.45068
Sterimol/B4: 8.36104	Sterimol/L: 19.7019

Surface and Volume Properties
Accessible surface: 645.371	Positive charged surface: 431.529	Negative charged surface: 213.842	Volume: 334
Hydrophobic surface: 528.072	Hydrophilic surface: 117.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.