MMsINC Database Search


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MMsINC code: MMs02344848

Type: Neutral
Formula: C₁₀H₁₄NO₂+

SMILES:

O1CCOC1(C)c1ccc[n+](c1)C

InChI:

InChI=1/C10H14NO2/c1-10(12-6-7-13-10)9-4-3-5-11(2)8-9/h3-5,8H,6-7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2829 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -0.78721	SlogP: 1.4013	Reactive groups: 0

Topological Properties
Globularity: 0.178018	Sterimol/B1: 2.08988	Sterimol/B2: 3.94757	Sterimol/B3: 4.03381
Sterimol/B4: 5.29719	Sterimol/L: 11.2961

Surface and Volume Properties
Accessible surface: 389.95	Positive charged surface: 323.951	Negative charged surface: 65.9995	Volume: 185
Hydrophobic surface: 308.81	Hydrophilic surface: 81.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.