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MMsINC code: MMs00326187

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5054 kcal/mol

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

Topological Properties
Globularity: 0.0983586	Sterimol/B1: 2.74757	Sterimol/B2: 4.36017	Sterimol/B3: 4.58763
Sterimol/B4: 5.31778	Sterimol/L: 14.7632

Surface and Volume Properties
Accessible surface: 511.547	Positive charged surface: 335.934	Negative charged surface: 175.612	Volume: 269.25
Hydrophobic surface: 381.738	Hydrophilic surface: 129.809

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

MMs00326188
ASINEX-ZINC04337129