MMsINC Database Search


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

MMsINC code: MMs01734575

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(CN)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2241 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.33751	SlogP: 1.51202	Reactive groups: 0

Topological Properties
Globularity: 0.173156	Sterimol/B1: 3.42196	Sterimol/B2: 3.67048	Sterimol/B3: 3.93836
Sterimol/B4: 5.66044	Sterimol/L: 11.7356

Surface and Volume Properties
Accessible surface: 411.012	Positive charged surface: 279.952	Negative charged surface: 131.06	Volume: 197.5
Hydrophobic surface: 263.19	Hydrophilic surface: 147.822

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.