MMsINC Database Search


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MMsINC code: MMs02688696

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(cc(OC)c1O)\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O5/c1-22-13-6-4-12(5-7-13)17(21)19-18-10-11-8-14(23-2)16(20)15(9-11)24-3/h4-10,20H,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.991 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.32734	SlogP: 2.1819	Reactive groups: 0

Topological Properties
Globularity: 0.00554129	Sterimol/B1: 2.37402	Sterimol/B2: 2.46217	Sterimol/B3: 4.25217
Sterimol/B4: 7.43365	Sterimol/L: 18.8525

Surface and Volume Properties
Accessible surface: 610.554	Positive charged surface: 446.012	Negative charged surface: 164.542	Volume: 310.375
Hydrophobic surface: 463.492	Hydrophilic surface: 147.062

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.