MMsINC Database Search


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MMsINC code: MMs00454158

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)N(C)C)C1=CC(=O)Nc2c1cccc2OC

InChI:

InChI=1/C13H14N2O4/c1-15(2)13(17)19-10-7-11(16)14-12-8(10)5-4-6-9(12)18-3/h4-7H,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3375 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.38299	SlogP: 1.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0601471	Sterimol/B1: 2.16791	Sterimol/B2: 3.3431	Sterimol/B3: 4.59231
Sterimol/B4: 7.03069	Sterimol/L: 14.4427

Surface and Volume Properties
Accessible surface: 486.429	Positive charged surface: 362.787	Negative charged surface: 123.642	Volume: 240.625
Hydrophobic surface: 382.55	Hydrophilic surface: 103.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.