MMsINC Database Search


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MMsINC code: MMs02326531

Type: Neutral
Formula: C₈H₁₀NO+

SMILES:

O=C(C)c1ccc[n+](c1)C

InChI:

InChI=1/C8H10NO/c1-7(10)8-4-3-5-9(2)6-8/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6345 kcal/mol

Physical Properties
Molecular Weight: 136.174 g/mol	logS: -0.30863	SlogP: 1.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0274651	Sterimol/B1: 2.09748	Sterimol/B2: 2.51221	Sterimol/B3: 3.66681
Sterimol/B4: 4.72211	Sterimol/L: 10.675

Surface and Volume Properties
Accessible surface: 329.712	Positive charged surface: 245.18	Negative charged surface: 84.5325	Volume: 140.5
Hydrophobic surface: 230.354	Hydrophilic surface: 99.358

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.