MMsINC Database Search


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

MMsINC code: MMs02281878

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(CCC#N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H12N2O2/c1-9(14)13-10-3-5-11(6-4-10)15-8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4443 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.904	SlogP: 1.93748	Reactive groups: 0

Topological Properties
Globularity: 0.0192475	Sterimol/B1: 2.235	Sterimol/B2: 2.66499	Sterimol/B3: 3.45163
Sterimol/B4: 4.28875	Sterimol/L: 15.8601

Surface and Volume Properties
Accessible surface: 438.035	Positive charged surface: 274.365	Negative charged surface: 163.67	Volume: 200.875
Hydrophobic surface: 298.433	Hydrophilic surface: 139.602

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.