MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00103522

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1c2CC(CCc2nc2c1cccc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6301 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.54685	SlogP: 3.05774	Reactive groups: 0

Topological Properties
Globularity: 0.044903	Sterimol/B1: 2.76087	Sterimol/B2: 3.18419	Sterimol/B3: 4.7954
Sterimol/B4: 5.01249	Sterimol/L: 13.3503

Surface and Volume Properties
Accessible surface: 448.709	Positive charged surface: 278.567	Negative charged surface: 165.245	Volume: 234.875
Hydrophobic surface: 331.17	Hydrophilic surface: 117.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00103523
ASINEX-ZINC00267464