MMsINC Database Search


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

MMsINC code: MMs02671980

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)C(Cc1ccccc1)(C#N)C

InChI:

InChI=1/C11H11NO2/c1-11(8-12,10(13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2244 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.75137	SlogP: 1.84355	Reactive groups: 0

Topological Properties
Globularity: 0.139459	Sterimol/B1: 2.45911	Sterimol/B2: 2.79128	Sterimol/B3: 4.14728
Sterimol/B4: 5.26209	Sterimol/L: 12.1384

Surface and Volume Properties
Accessible surface: 383.604	Positive charged surface: 199.598	Negative charged surface: 184.006	Volume: 186.25
Hydrophobic surface: 232.795	Hydrophilic surface: 150.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02671981
PUBCHEM-ZINC00391631