MMsINC Database Search


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MMsINC code: MMs00007805

Type: Neutral
Formula: C₉H₉NO

SMILES:

O(C)c1ccccc1CC#N

InChI:

InChI=1/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9139 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.84766	SlogP: 1.76125	Reactive groups: 0

Topological Properties
Globularity: 0.11218	Sterimol/B1: 2.51602	Sterimol/B2: 3.82894	Sterimol/B3: 4.04614
Sterimol/B4: 5.56562	Sterimol/L: 9.12354

Surface and Volume Properties
Accessible surface: 349.231	Positive charged surface: 229.752	Negative charged surface: 119.479	Volume: 155.75
Hydrophobic surface: 269.963	Hydrophilic surface: 79.268

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

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Ions/Tautomers related molecules: no related molecules available.