MMsINC Database Search


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MMsINC code: MMs01735676

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1NC(CC(O)=O)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7283 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.79165	SlogP: -0.31303	Reactive groups: 0

Topological Properties
Globularity: 0.115232	Sterimol/B1: 3.36438	Sterimol/B2: 3.45487	Sterimol/B3: 4.28079
Sterimol/B4: 5.67198	Sterimol/L: 13.8896

Surface and Volume Properties
Accessible surface: 456.661	Positive charged surface: 252.813	Negative charged surface: 203.848	Volume: 236
Hydrophobic surface: 250.989	Hydrophilic surface: 205.672

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01735677
IBS-ZINC00395629