MMsINC Database Search


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

MMsINC code: MMs00482833

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1717 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.53349	SlogP: 2.30797	Reactive groups: 0

Topological Properties
Globularity: 0.0279394	Sterimol/B1: 2.88889	Sterimol/B2: 3.19304	Sterimol/B3: 3.60911
Sterimol/B4: 3.68068	Sterimol/L: 16.01

Surface and Volume Properties
Accessible surface: 470.816	Positive charged surface: 244.958	Negative charged surface: 214.786	Volume: 240.875
Hydrophobic surface: 334.462	Hydrophilic surface: 136.354

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.