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MMsINC code: MMs00490328

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2488 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.48818	SlogP: 1.45582	Reactive groups: 0

Topological Properties
Globularity: 0.0571203	Sterimol/B1: 2.71061	Sterimol/B2: 3.33528	Sterimol/B3: 3.79789
Sterimol/B4: 5.26325	Sterimol/L: 15.7984

Surface and Volume Properties
Accessible surface: 465.756	Positive charged surface: 275.28	Negative charged surface: 190.476	Volume: 227
Hydrophobic surface: 289.643	Hydrophilic surface: 176.113

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

MMs00490329
CHEMBLOCK-ZINC00053545