MMsINC Database Search


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MMsINC code: MMs02319272

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cc(cc(C#N)c1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4254 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.89816	SlogP: 1.5809	Reactive groups: 0

Topological Properties
Globularity: 0.041145	Sterimol/B1: 1.969	Sterimol/B2: 2.28235	Sterimol/B3: 2.49667
Sterimol/B4: 7.38139	Sterimol/L: 11.179

Surface and Volume Properties
Accessible surface: 360.23	Positive charged surface: 234.541	Negative charged surface: 125.688	Volume: 159.25
Hydrophobic surface: 234.435	Hydrophilic surface: 125.795

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.