MMsINC Database Search


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MMsINC code: MMs00500182

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)C

InChI:

InChI=1/C11H12N2O2/c1-15-8-11(14)13-10-4-2-9(3-5-10)6-7-12/h2-5H,6,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8207 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.14201	SlogP: 1.33755	Reactive groups: 0

Topological Properties
Globularity: 0.0318649	Sterimol/B1: 2.48529	Sterimol/B2: 3.1346	Sterimol/B3: 3.89912
Sterimol/B4: 4.51021	Sterimol/L: 15.387

Surface and Volume Properties
Accessible surface: 439.257	Positive charged surface: 301.039	Negative charged surface: 138.218	Volume: 202
Hydrophobic surface: 304.424	Hydrophilic surface: 134.833

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

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Ions/Tautomers related molecules: no related molecules available.