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MMsINC code: MMs01435047

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(CC(O)=O)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O4/c1-8-3-5-9(6-4-8)13(2)11(18)15(7-10(16)17)12(19)14-13/h3-6H,7H2,1-2H3,(H,14,19)(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3696 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.59936	SlogP: 1.15812	Reactive groups: 0

Topological Properties
Globularity: 0.113408	Sterimol/B1: 2.72363	Sterimol/B2: 3.66454	Sterimol/B3: 4.33311
Sterimol/B4: 5.06745	Sterimol/L: 14.8927

Surface and Volume Properties
Accessible surface: 468.703	Positive charged surface: 266.557	Negative charged surface: 202.146	Volume: 237
Hydrophobic surface: 268.666	Hydrophilic surface: 200.037

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

MMs01435048
ENAMINE-ZINC03426802