MMsINC Database Search


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MMsINC code: MMs03626139

Type: Neutral
Formula: C₇H₁₀NO+

SMILES:

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

InChI:

InChI=1/C7H10NO/c1-8-5-3-4-7(6-8)9-2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5665 kcal/mol

Physical Properties
Molecular Weight: 124.163 g/mol	logS: -0.04674	SlogP: 0.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0299975	Sterimol/B1: 2.37625	Sterimol/B2: 2.51319	Sterimol/B3: 2.73745
Sterimol/B4: 5.08904	Sterimol/L: 10.4918

Surface and Volume Properties
Accessible surface: 316.221	Positive charged surface: 274.602	Negative charged surface: 41.6193	Volume: 133.75
Hydrophobic surface: 247.207	Hydrophilic surface: 69.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.