MMsINC Database Search


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MMsINC code: MMs01670661

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

O(C)c1cc(C(OCC(=O)N)=O)c(NC(=O)C)cc1OC

InChI:

InChI=1/C13H16N2O6/c1-7(16)15-9-5-11(20-3)10(19-2)4-8(9)13(18)21-6-12(14)17/h4-5H,6H2,1-3H3,(H2,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5006 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -2.35538	SlogP: 0.3043	Reactive groups: 0

Topological Properties
Globularity: 0.0221082	Sterimol/B1: 1.969	Sterimol/B2: 2.38019	Sterimol/B3: 2.89379
Sterimol/B4: 10.9294	Sterimol/L: 15.2804

Surface and Volume Properties
Accessible surface: 535.193	Positive charged surface: 400.041	Negative charged surface: 135.153	Volume: 262.125
Hydrophobic surface: 337.852	Hydrophilic surface: 197.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.