MMsINC Database Search


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

MMsINC code: MMs02240829

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1ccc(cc1C)C

InChI:

InChI=1/C11H15NO2/c1-7-3-4-9(8(2)5-7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4546 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.05495	SlogP: 1.25781	Reactive groups: 0

Topological Properties
Globularity: 0.0730538	Sterimol/B1: 2.94339	Sterimol/B2: 3.15389	Sterimol/B3: 3.69255
Sterimol/B4: 4.67537	Sterimol/L: 12.7789

Surface and Volume Properties
Accessible surface: 406.331	Positive charged surface: 245.692	Negative charged surface: 160.639	Volume: 197.875
Hydrophobic surface: 268.84	Hydrophilic surface: 137.491

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.