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MMsINC code: MMs00097872

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O1C(=C\C(=C/N2CCOCC2)\C1=O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c17-15-13(11-16-6-8-18-9-7-16)10-14(19-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.943 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.27856	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0353793	Sterimol/B1: 3.30198	Sterimol/B2: 3.53474	Sterimol/B3: 3.55871
Sterimol/B4: 3.78696	Sterimol/L: 16.1281

Surface and Volume Properties
Accessible surface: 482.826	Positive charged surface: 327.795	Negative charged surface: 155.032	Volume: 245
Hydrophobic surface: 413.779	Hydrophilic surface: 69.047

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

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

MMs00097873
ASINEX-ZINC00243562