MMsINC Database Search


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MMsINC code: MMs00130548

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(CC)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H14N2O3/c1-3-16-11(15)13-10-6-4-9(5-7-10)12-8(2)14/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.943 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.20045	SlogP: 2.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0184708	Sterimol/B1: 2.71452	Sterimol/B2: 2.77755	Sterimol/B3: 3.07746
Sterimol/B4: 4.87723	Sterimol/L: 16.0586

Surface and Volume Properties
Accessible surface: 467.589	Positive charged surface: 307.699	Negative charged surface: 159.89	Volume: 213.25
Hydrophobic surface: 329.108	Hydrophilic surface: 138.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.