MMsINC Database Search


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MMsINC code: MMs00103982

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H14N2O4/c1-8(16)14-10-2-4-11(5-3-10)15-7-9(13(18)19)6-12(15)17/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1749 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.47351	SlogP: 1.0825	Reactive groups: 0

Topological Properties
Globularity: 0.0209199	Sterimol/B1: 2.47293	Sterimol/B2: 3.26309	Sterimol/B3: 3.29356
Sterimol/B4: 4.94956	Sterimol/L: 16.2868

Surface and Volume Properties
Accessible surface: 476.432	Positive charged surface: 292.184	Negative charged surface: 184.249	Volume: 238.375
Hydrophobic surface: 296.465	Hydrophilic surface: 179.967

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

MMs00103983
ASINEX-ZINC00268872