MMsINC Database Search


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MMsINC code: MMs00919817

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NCCOC

InChI:

InChI=1/C13H14N2O4/c1-18-7-6-14-13(17)11-8-12(19-15-11)9-2-4-10(16)5-3-9/h2-5,8,16H,6-7H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4762 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.50615	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0120895	Sterimol/B1: 2.34303	Sterimol/B2: 2.35931	Sterimol/B3: 3.38168
Sterimol/B4: 5.63489	Sterimol/L: 17.9514

Surface and Volume Properties
Accessible surface: 517.233	Positive charged surface: 343.286	Negative charged surface: 173.946	Volume: 243.75
Hydrophobic surface: 375.731	Hydrophilic surface: 141.502

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.