MMsINC Database Search


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

MMsINC code: MMs00520260

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)N1CCCC1)/C#N

InChI:

InChI=1/C14H14N2O2/c15-10-12(14(18)16-7-1-2-8-16)9-11-3-5-13(17)6-4-11/h3-6,9,17H,1-2,7-8H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3948 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.50823	SlogP: 1.92158	Reactive groups: 0

Topological Properties
Globularity: 0.0303021	Sterimol/B1: 2.45372	Sterimol/B2: 3.17301	Sterimol/B3: 3.47771
Sterimol/B4: 4.7866	Sterimol/L: 15.1856

Surface and Volume Properties
Accessible surface: 464.594	Positive charged surface: 294.983	Negative charged surface: 169.611	Volume: 233.375
Hydrophobic surface: 336.021	Hydrophilic surface: 128.573

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.