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MMsINC code: MMs01528732

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1ccccc1C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1846 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.30798	SlogP: 1.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0852804	Sterimol/B1: 2.43408	Sterimol/B2: 4.4569	Sterimol/B3: 4.92651
Sterimol/B4: 5.45964	Sterimol/L: 12.6934

Surface and Volume Properties
Accessible surface: 475.49	Positive charged surface: 318.844	Negative charged surface: 156.646	Volume: 242.625
Hydrophobic surface: 328.526	Hydrophilic surface: 146.964

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01528733
ENAMINE-ZINC03887585