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MMsINC code: MMs00344994

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1N(CC(O)=O)C(=O)CC(C1)c1ccccc1

InChI:

InChI=1/C13H13NO4/c15-11-6-10(9-4-2-1-3-5-9)7-12(16)14(11)8-13(17)18/h1-5,10H,6-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1833 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -1.65688	SlogP: 1.0038	Reactive groups: 0

Topological Properties
Globularity: 0.0924304	Sterimol/B1: 3.61453	Sterimol/B2: 3.65836	Sterimol/B3: 3.94254
Sterimol/B4: 3.9594	Sterimol/L: 14.6602

Surface and Volume Properties
Accessible surface: 447.574	Positive charged surface: 253.128	Negative charged surface: 194.445	Volume: 223.625
Hydrophobic surface: 277.053	Hydrophilic surface: 170.521

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

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

MMs00344995
ASINEX-ZINC04503928