MMsINC Database Search


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

MMsINC code: MMs02791790

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C14H11NO/c15-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-16/h1-8,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9412 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.93321	SlogP: 2.98398	Reactive groups: 0

Topological Properties
Globularity: 0.0141899	Sterimol/B1: 2.26901	Sterimol/B2: 2.51969	Sterimol/B3: 2.85889
Sterimol/B4: 6.19858	Sterimol/L: 14.2818

Surface and Volume Properties
Accessible surface: 439.544	Positive charged surface: 225.512	Negative charged surface: 202.96	Volume: 212.375
Hydrophobic surface: 296.095	Hydrophilic surface: 143.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.