MMsINC Database Search


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MMsINC code: MMs00801950

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccccc1CC(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C17H18N2O4/c1-21-14-9-7-12(8-10-14)17(18)19-23-16(20)11-13-5-3-4-6-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.362 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.09046	SlogP: 2.10997	Reactive groups: 0

Topological Properties
Globularity: 0.0868998	Sterimol/B1: 1.97924	Sterimol/B2: 4.40371	Sterimol/B3: 5.4032
Sterimol/B4: 7.43196	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 592.938	Positive charged surface: 408.483	Negative charged surface: 184.455	Volume: 301
Hydrophobic surface: 482.75	Hydrophilic surface: 110.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.