MMsINC Database Search


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MMsINC code: MMs00074843

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(C(=O)CC1NCC(OC)=O)c1ccccc1

InChI:

InChI=1/C13H14N2O4/c1-19-12(17)8-14-10-7-11(16)15(13(10)18)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1407 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.07416	SlogP: 0.0811	Reactive groups: 1

Topological Properties
Globularity: 0.0891239	Sterimol/B1: 2.24634	Sterimol/B2: 3.42191	Sterimol/B3: 3.73221
Sterimol/B4: 6.36864	Sterimol/L: 15.6934

Surface and Volume Properties
Accessible surface: 492.643	Positive charged surface: 314.723	Negative charged surface: 177.92	Volume: 239.875
Hydrophobic surface: 367.224	Hydrophilic surface: 125.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.