MMsINC Database Search


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

MMsINC code: MMs02663623

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(NC(=O)c2cc(ccc2)C)ccc1C

InChI:

InChI=1/C15H15NO2/c1-10-4-3-5-12(8-10)15(18)16-13-7-6-11(2)14(17)9-13/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5953 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.62731	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.0231018	Sterimol/B1: 2.48614	Sterimol/B2: 2.53075	Sterimol/B3: 3.32275
Sterimol/B4: 5.76679	Sterimol/L: 15.5409

Surface and Volume Properties
Accessible surface: 482.487	Positive charged surface: 286.092	Negative charged surface: 196.395	Volume: 243.375
Hydrophobic surface: 401.1	Hydrophilic surface: 81.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.