MMsINC Database Search


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

MMsINC code: MMs00883308

Type: Neutral
Formula: C₁₁H₇NO₃

SMILES:

O1c2c(C=C(C#N)C1=O)cccc2OC

InChI:

InChI=1/C11H7NO3/c1-14-9-4-2-3-7-5-8(6-12)11(13)15-10(7)9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0589 kcal/mol

Physical Properties
Molecular Weight: 201.181 g/mol	logS: -3.20834	SlogP: 1.52118	Reactive groups: 0

Topological Properties
Globularity: 0.0148909	Sterimol/B1: 2.31083	Sterimol/B2: 2.47616	Sterimol/B3: 3.17831
Sterimol/B4: 5.8117	Sterimol/L: 12.79

Surface and Volume Properties
Accessible surface: 392.441	Positive charged surface: 226.304	Negative charged surface: 166.137	Volume: 180.875
Hydrophobic surface: 244.573	Hydrophilic surface: 147.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.