MMsINC Database Search


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

MMsINC code: MMs03422890

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(CC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C15H13NO/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8908 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.53978	SlogP: 3.62398	Reactive groups: 0

Topological Properties
Globularity: 0.00700819	Sterimol/B1: 2.37568	Sterimol/B2: 2.37632	Sterimol/B3: 3.73078
Sterimol/B4: 4.25768	Sterimol/L: 17.1857

Surface and Volume Properties
Accessible surface: 466.886	Positive charged surface: 249.814	Negative charged surface: 206.001	Volume: 231.5
Hydrophobic surface: 356.642	Hydrophilic surface: 110.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.