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MMsINC code: MMs00095390

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(C)C)c1ccccc1C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C15H19NO4/c1-10(2)20-13-8-4-3-6-11(13)14(17)16-9-5-7-12(16)15(18)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.858 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.67804	SlogP: 2.163	Reactive groups: 0

Topological Properties
Globularity: 0.117692	Sterimol/B1: 3.01834	Sterimol/B2: 3.46817	Sterimol/B3: 4.79141
Sterimol/B4: 6.67419	Sterimol/L: 13.1238

Surface and Volume Properties
Accessible surface: 507.989	Positive charged surface: 338.874	Negative charged surface: 169.115	Volume: 266.75
Hydrophobic surface: 360.987	Hydrophilic surface: 147.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00095391
ASINEX-ZINC00234129