MMsINC Database Search


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MMsINC code: MMs02227336

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cccc(CC#N)c1O

InChI:

InChI=1/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2738 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.48571	SlogP: 1.46685	Reactive groups: 0

Topological Properties
Globularity: 0.0696794	Sterimol/B1: 2.7096	Sterimol/B2: 3.16887	Sterimol/B3: 3.71432
Sterimol/B4: 5.17522	Sterimol/L: 11.2352

Surface and Volume Properties
Accessible surface: 358.438	Positive charged surface: 235.7	Negative charged surface: 122.738	Volume: 160.625
Hydrophobic surface: 238.958	Hydrophilic surface: 119.48

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.