MMsINC Database Search


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MMsINC code: MMs02082980

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NC(C)C)cc1)C

InChI:

InChI=1/C13H16N2O4/c1-8(2)14-11(16)12(17)15-10-6-4-9(5-7-10)13(18)19-3/h4-8H,1-3H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4183 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.79569	SlogP: 0.9363	Reactive groups: 0

Topological Properties
Globularity: 0.0193027	Sterimol/B1: 2.4549	Sterimol/B2: 3.58287	Sterimol/B3: 3.78303
Sterimol/B4: 4.53182	Sterimol/L: 17.3827

Surface and Volume Properties
Accessible surface: 518.501	Positive charged surface: 345.101	Negative charged surface: 173.4	Volume: 251.375
Hydrophobic surface: 346.755	Hydrophilic surface: 171.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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.