MMsINC Database Search


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MMsINC code: MMs02263369

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

O1CCN(C(=O)CNC(OCc2ccccc2)=O)C1=O

InChI:

InChI=1/C13H14N2O5/c16-11(15-6-7-19-13(15)18)8-14-12(17)20-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6916 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -2.28738	SlogP: 1.158	Reactive groups: 0

Topological Properties
Globularity: 0.0413357	Sterimol/B1: 2.42927	Sterimol/B2: 3.61692	Sterimol/B3: 3.6224
Sterimol/B4: 4.76222	Sterimol/L: 17.6407

Surface and Volume Properties
Accessible surface: 516.776	Positive charged surface: 331.724	Negative charged surface: 185.052	Volume: 248
Hydrophobic surface: 351.562	Hydrophilic surface: 165.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.