MMsINC Database Search


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MMsINC code: MMs00275432

Type: Neutral
Formula: C₉H₁₂NO+

SMILES:

O=C(C[n+]1cc(ccc1)C)C

InChI:

InChI=1/C9H12NO/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6H,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0155 kcal/mol

Physical Properties
Molecular Weight: 150.201 g/mol	logS: -0.49554	SlogP: 1.13792	Reactive groups: 1

Topological Properties
Globularity: 0.0766747	Sterimol/B1: 2.39505	Sterimol/B2: 2.98563	Sterimol/B3: 3.21843
Sterimol/B4: 5.95876	Sterimol/L: 11.1422

Surface and Volume Properties
Accessible surface: 363.247	Positive charged surface: 247.916	Negative charged surface: 115.331	Volume: 162.625
Hydrophobic surface: 302.37	Hydrophilic surface: 60.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.