MMsINC Database Search


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MMsINC code: MMs02709865

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1O)\C=N\NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H18N2O5/c1-22-13-7-12(8-14(9-13)23-2)17(21)19-18-10-11-4-5-16(24-3)15(20)6-11/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)=115.286 kcal/mol

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

Topological Properties
Globularity: 0.00446911	Sterimol/B1: 2.36938	Sterimol/B2: 2.4497	Sterimol/B3: 2.96606
Sterimol/B4: 6.50222	Sterimol/L: 19.6616

Surface and Volume Properties
Accessible surface: 616.096	Positive charged surface: 447.621	Negative charged surface: 168.475	Volume: 307.125
Hydrophobic surface: 461.723	Hydrophilic surface: 154.373

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.