MMsINC Database Search


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

MMsINC code: MMs01548394

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)c1ccccc1)\C#N

InChI:

InChI=1/C16H11NO2/c17-11-14(10-12-6-8-15(18)9-7-12)16(19)13-4-2-1-3-5-13/h1-10,18H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3239 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.98852	SlogP: 3.18208	Reactive groups: 1

Topological Properties
Globularity: 0.0415338	Sterimol/B1: 2.73916	Sterimol/B2: 2.99725	Sterimol/B3: 3.03157
Sterimol/B4: 5.14362	Sterimol/L: 15.2964

Surface and Volume Properties
Accessible surface: 471.457	Positive charged surface: 240.106	Negative charged surface: 231.351	Volume: 243
Hydrophobic surface: 342.945	Hydrophilic surface: 128.512

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.