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MMsINC code: MMs01976088

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C13H13NO4/c1-3-7(2)14-11(15)9-5-4-8(13(17)18)6-10(9)12(14)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0842 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.76032	SlogP: 1.7793	Reactive groups: 0

Topological Properties
Globularity: 0.113928	Sterimol/B1: 2.38623	Sterimol/B2: 2.44875	Sterimol/B3: 5.37336
Sterimol/B4: 5.45925	Sterimol/L: 13.9518

Surface and Volume Properties
Accessible surface: 447.029	Positive charged surface: 257.522	Negative charged surface: 189.506	Volume: 227.25
Hydrophobic surface: 246.71	Hydrophilic surface: 200.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01976089
IFLAB-ZINC00150011