MMsINC Database Search


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MMsINC code: MMs00555641

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

O(C(=O)NC(C(=O)NCC(OC)=O)CO)c1ccccc1

InChI:

InChI=1/C13H16N2O6/c1-20-11(17)7-14-12(18)10(8-16)15-13(19)21-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3,(H,14,18)(H,15,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2105 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -1.95046	SlogP: -0.5749	Reactive groups: 1

Topological Properties
Globularity: 0.0359449	Sterimol/B1: 2.45931	Sterimol/B2: 3.52405	Sterimol/B3: 4.19058
Sterimol/B4: 5.30723	Sterimol/L: 19.1052

Surface and Volume Properties
Accessible surface: 560.195	Positive charged surface: 378.528	Negative charged surface: 181.668	Volume: 265.25
Hydrophobic surface: 372.513	Hydrophilic surface: 187.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.