MMsINC Database Search


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MMsINC code: MMs00663339

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1N(CCCC(=O)NC)C(=O)c2c1cccc2

InChI:

InChI=1/C13H14N2O3/c1-14-11(16)7-4-8-15-12(17)9-5-2-3-6-10(9)13(15)18/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1243 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.19099	SlogP: 0.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0676987	Sterimol/B1: 2.1015	Sterimol/B2: 3.98577	Sterimol/B3: 4.00948
Sterimol/B4: 4.68821	Sterimol/L: 16.1804

Surface and Volume Properties
Accessible surface: 480.726	Positive charged surface: 320.329	Negative charged surface: 160.397	Volume: 232.5
Hydrophobic surface: 346.494	Hydrophilic surface: 134.232

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.