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MMsINC code: MMs00529273

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1N(CCCCC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C13H13NO4/c15-11(16)7-3-4-8-14-12(17)9-5-1-2-6-10(9)13(14)18/h1-2,5-6H,3-4,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.688 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.21603	SlogP: 1.5375	Reactive groups: 0

Topological Properties
Globularity: 0.0520734	Sterimol/B1: 2.45915	Sterimol/B2: 3.30604	Sterimol/B3: 3.8714
Sterimol/B4: 4.68945	Sterimol/L: 16.084

Surface and Volume Properties
Accessible surface: 470.036	Positive charged surface: 274.736	Negative charged surface: 195.299	Volume: 227.875
Hydrophobic surface: 294.551	Hydrophilic surface: 175.485

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

MMs00529274
CHEMBLOCK-ZINC02030829