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MMsINC code: MMs00090865

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O1C=C(N2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H15NO2/c16-14-11-6-2-3-7-13(11)17-10-12(14)15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.947 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.19938	SlogP: 2.589	Reactive groups: 1

Topological Properties
Globularity: 0.0847501	Sterimol/B1: 3.00709	Sterimol/B2: 3.56034	Sterimol/B3: 3.67226
Sterimol/B4: 4.81576	Sterimol/L: 14.2286

Surface and Volume Properties
Accessible surface: 441.491	Positive charged surface: 286.324	Negative charged surface: 155.167	Volume: 225.75
Hydrophobic surface: 395.148	Hydrophilic surface: 46.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.