MMsINC Database Search


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MMsINC code: MMs02082945

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C13H16N2O4/c1-3-8-14-11(16)12(17)15-10-6-4-9(5-7-10)13(18)19-2/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5569 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.67025	SlogP: 0.9379	Reactive groups: 0

Topological Properties
Globularity: 0.0124205	Sterimol/B1: 2.74546	Sterimol/B2: 2.77844	Sterimol/B3: 3.38714
Sterimol/B4: 5.17232	Sterimol/L: 18.506

Surface and Volume Properties
Accessible surface: 527.472	Positive charged surface: 361.932	Negative charged surface: 165.54	Volume: 248.75
Hydrophobic surface: 364.991	Hydrophilic surface: 162.481

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.