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MMsINC code: MMs01986597

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(CCCC(=O)NCCC(O)=O)c1ccccc1

InChI:

InChI=1/C13H17NO4/c15-12(14-9-8-13(16)17)7-4-10-18-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3251 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.56928	SlogP: 1.4365	Reactive groups: 0

Topological Properties
Globularity: 0.00981773	Sterimol/B1: 2.37417	Sterimol/B2: 2.37642	Sterimol/B3: 3.42274
Sterimol/B4: 4.41567	Sterimol/L: 19.3862

Surface and Volume Properties
Accessible surface: 526.27	Positive charged surface: 341.192	Negative charged surface: 185.078	Volume: 243.5
Hydrophobic surface: 370.867	Hydrophilic surface: 155.403

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01986598
IFLAB-ZINC01792750