MMsINC Database Search


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MMsINC code: MMs02294123

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(C)c1c(OC#N)cccc1OC

InChI:

InChI=1/C9H9NO3/c1-11-7-4-3-5-8(13-6-10)9(7)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6266 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.87782	SlogP: 1.56368	Reactive groups: 0

Topological Properties
Globularity: 0.0451006	Sterimol/B1: 2.39889	Sterimol/B2: 2.56122	Sterimol/B3: 4.46871
Sterimol/B4: 5.50532	Sterimol/L: 12.2612

Surface and Volume Properties
Accessible surface: 373.635	Positive charged surface: 260.619	Negative charged surface: 113.017	Volume: 169.375
Hydrophobic surface: 276.027	Hydrophilic surface: 97.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.