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MMsINC code: MMs00419685

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(CCN1CCCC1=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H15NO4/c15-12-2-1-7-14(12)8-9-18-11-5-3-10(4-6-11)13(16)17/h3-6H,1-2,7-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.158 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.70377	SlogP: 1.386	Reactive groups: 0

Topological Properties
Globularity: 0.0927161	Sterimol/B1: 2.71808	Sterimol/B2: 3.10518	Sterimol/B3: 4.21316
Sterimol/B4: 5.25774	Sterimol/L: 14.5491

Surface and Volume Properties
Accessible surface: 475.506	Positive charged surface: 317.853	Negative charged surface: 157.653	Volume: 235.125
Hydrophobic surface: 346.321	Hydrophilic surface: 129.185

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

MMs00419686
ASINEX-ZINC04975449