MMsINC Database Search


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MMsINC code: MMs03033646

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C(NCC=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c1-10(17)15-12(13(18)14-7-8-16)9-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,14,18)(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1662 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.80496	SlogP: 0.04887	Reactive groups: 1

Topological Properties
Globularity: 0.0652902	Sterimol/B1: 2.33469	Sterimol/B2: 2.69764	Sterimol/B3: 3.3565
Sterimol/B4: 8.7521	Sterimol/L: 14.1614

Surface and Volume Properties
Accessible surface: 477.567	Positive charged surface: 297.353	Negative charged surface: 180.214	Volume: 242.625
Hydrophobic surface: 333.702	Hydrophilic surface: 143.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.