MMsINC Database Search


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

MMsINC code: MMs00490853

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6416 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.41261	SlogP: 3.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0460813	Sterimol/B1: 3.26289	Sterimol/B2: 3.35153	Sterimol/B3: 3.68557
Sterimol/B4: 3.93495	Sterimol/L: 17.2674

Surface and Volume Properties
Accessible surface: 498.618	Positive charged surface: 292.666	Negative charged surface: 205.952	Volume: 244.5
Hydrophobic surface: 435.873	Hydrophilic surface: 62.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.