MMsINC Database Search


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MMsINC code: MMs00015773

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cc(OC)ccc1C#N

InChI:

InChI=1/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8868 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.83657	SlogP: 1.57548	Reactive groups: 0

Topological Properties
Globularity: 0.0257001	Sterimol/B1: 2.37569	Sterimol/B2: 2.37616	Sterimol/B3: 2.7544
Sterimol/B4: 6.08963	Sterimol/L: 10.959

Surface and Volume Properties
Accessible surface: 365.167	Positive charged surface: 258.045	Negative charged surface: 107.121	Volume: 161.25
Hydrophobic surface: 271.745	Hydrophilic surface: 93.422

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.