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MMsINC code: MMs02142186

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCN(CC1)C(=O)CC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(16-6-8-20-9-7-16)10-13(11-15(18)19)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1496 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -1.41221	SlogP: 1.4938	Reactive groups: 0

Topological Properties
Globularity: 0.103726	Sterimol/B1: 2.2359	Sterimol/B2: 3.56706	Sterimol/B3: 3.72462
Sterimol/B4: 7.5228	Sterimol/L: 14.0768

Surface and Volume Properties
Accessible surface: 503.776	Positive charged surface: 357.622	Negative charged surface: 146.154	Volume: 267.875
Hydrophobic surface: 386.286	Hydrophilic surface: 117.49

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

MMs02142187
MAYBRIDGE-ZINC00152782