MMsINC Database Search


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MMsINC code: MMs00550258

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CC(=O)NC)C

InChI:

InChI=1/C13H16N2O4/c1-14-11(16)8-10(13(18)19-2)15-12(17)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,16)(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.395 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.99367	SlogP: 0.0941	Reactive groups: 0

Topological Properties
Globularity: 0.102774	Sterimol/B1: 2.17849	Sterimol/B2: 3.1448	Sterimol/B3: 4.06168
Sterimol/B4: 10.1891	Sterimol/L: 13.0916

Surface and Volume Properties
Accessible surface: 512.31	Positive charged surface: 357.631	Negative charged surface: 154.68	Volume: 252.625
Hydrophobic surface: 405.748	Hydrophilic surface: 106.562

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.