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MMsINC code: MMs00326181

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(CC(O)=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0986 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -1.86027	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0953056	Sterimol/B1: 2.67322	Sterimol/B2: 4.53586	Sterimol/B3: 4.58046
Sterimol/B4: 5.16667	Sterimol/L: 14.7467

Surface and Volume Properties
Accessible surface: 517.821	Positive charged surface: 341.949	Negative charged surface: 175.872	Volume: 266.5
Hydrophobic surface: 383.347	Hydrophilic surface: 134.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00326182
ASINEX-ZINC04337125