MMsINC Database Search


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

MMsINC code: MMs03373836

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OCc1ccc(cc1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3207 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.95645	SlogP: 1.5835	Reactive groups: 0

Topological Properties
Globularity: 0.0479806	Sterimol/B1: 2.28315	Sterimol/B2: 3.33326	Sterimol/B3: 4.08217
Sterimol/B4: 4.18554	Sterimol/L: 14.0326

Surface and Volume Properties
Accessible surface: 427.97	Positive charged surface: 280.373	Negative charged surface: 147.597	Volume: 198.75
Hydrophobic surface: 287.032	Hydrophilic surface: 140.938

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.