MMsINC Database Search


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

MMsINC code: MMs02141465

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)C1CC1)/C#N

InChI:

InChI=1/C13H11NO2/c14-8-11(13(16)10-3-4-10)7-9-1-5-12(15)6-2-9/h1-2,5-7,10,15H,3-4H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.177 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.52948	SlogP: 2.27828	Reactive groups: 1

Topological Properties
Globularity: 0.037851	Sterimol/B1: 2.52672	Sterimol/B2: 3.29773	Sterimol/B3: 3.58814
Sterimol/B4: 4.73864	Sterimol/L: 13.9914

Surface and Volume Properties
Accessible surface: 439.371	Positive charged surface: 238.242	Negative charged surface: 201.129	Volume: 210.875
Hydrophobic surface: 262.961	Hydrophilic surface: 176.41

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.