MMsINC Database Search


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MMsINC code: MMs03471163

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C(/C)\c1ccc(O)cc1

InChI:

InChI=1/C17H18N2O4/c1-11(12-4-7-14(20)8-5-12)18-19-17(21)13-6-9-15(22-2)16(10-13)23-3/h4-10,20H,1-3H3,(H,19,21)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.453 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.58312	SlogP: 2.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0309676	Sterimol/B1: 2.43646	Sterimol/B2: 2.65441	Sterimol/B3: 3.27584
Sterimol/B4: 8.24701	Sterimol/L: 14.896

Surface and Volume Properties
Accessible surface: 571.663	Positive charged surface: 387.875	Negative charged surface: 183.788	Volume: 297.25
Hydrophobic surface: 443.328	Hydrophilic surface: 128.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.