MMsINC Database Search


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

MMsINC code: MMs03519316

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(C(=O)N)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H2,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1152 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -4.46741	SlogP: 2.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0297861	Sterimol/B1: 2.1941	Sterimol/B2: 3.37103	Sterimol/B3: 4.16466
Sterimol/B4: 5.08831	Sterimol/L: 16.0831

Surface and Volume Properties
Accessible surface: 478.887	Positive charged surface: 260.605	Negative charged surface: 206.15	Volume: 240.375
Hydrophobic surface: 348.586	Hydrophilic surface: 130.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.