MMsINC Database Search


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MMsINC code: MMs01489031

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C13H16N2O4/c1-3-9-4-6-10(7-5-9)12(17)19-8(2)11(16)15-13(14)18/h4-8H,3H2,1-2H3,(H3,14,15,16,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1249 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.59005	SlogP: 0.98917	Reactive groups: 0

Topological Properties
Globularity: 0.0409357	Sterimol/B1: 2.85516	Sterimol/B2: 3.74058	Sterimol/B3: 3.88745
Sterimol/B4: 4.20463	Sterimol/L: 17.4149

Surface and Volume Properties
Accessible surface: 517.3	Positive charged surface: 316.905	Negative charged surface: 200.394	Volume: 246.375
Hydrophobic surface: 286.173	Hydrophilic surface: 231.127

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.