MMsINC Database Search


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

MMsINC code: MMs02168872

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(CCO)c1ccc(cc1)C#N

InChI:

InChI=1/C9H9NO2/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8883 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.58365	SlogP: 0.929384	Reactive groups: 0

Topological Properties
Globularity: 0.0283023	Sterimol/B1: 2.53785	Sterimol/B2: 2.7175	Sterimol/B3: 2.77822
Sterimol/B4: 4.87706	Sterimol/L: 13.4105

Surface and Volume Properties
Accessible surface: 372.005	Positive charged surface: 232.005	Negative charged surface: 139.999	Volume: 160.25
Hydrophobic surface: 236.647	Hydrophilic surface: 135.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.