MMsINC Database Search


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MMsINC code: MMs02344851

Type: Neutral
Formula: C₁₀H₁₄NO₂+

SMILES:

O1CCOC1(C)c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7222 kcal/mol

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

Topological Properties
Globularity: 0.152644	Sterimol/B1: 2.27325	Sterimol/B2: 2.75219	Sterimol/B3: 4.17193
Sterimol/B4: 5.22373	Sterimol/L: 11.7221

Surface and Volume Properties
Accessible surface: 391.311	Positive charged surface: 334.61	Negative charged surface: 56.701	Volume: 183.75
Hydrophobic surface: 299.979	Hydrophilic surface: 91.332

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.