MMsINC Database Search


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MMsINC code: MMs00853326

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1[nH]c(C)c(C(=O)C)c1C)cc2

InChI:

InChI=1/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8603 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.98674	SlogP: 2.85764	Reactive groups: 0

Topological Properties
Globularity: 0.0251102	Sterimol/B1: 2.12011	Sterimol/B2: 2.56653	Sterimol/B3: 3.81075
Sterimol/B4: 6.83543	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 560.973	Positive charged surface: 367.664	Negative charged surface: 193.309	Volume: 294.875
Hydrophobic surface: 446.504	Hydrophilic surface: 114.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.