MMsINC Database Search


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MMsINC code: MMs02678278

Type: Neutral
Formula: C₁₁H₁₂NO+

SMILES:

Oc1c2c(ccc1)c[n+](cc2)CC

InChI:

InChI=1/C11H11NO/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13/h3-8H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.699 kcal/mol

Physical Properties
Molecular Weight: 174.223 g/mol	logS: -1.8395	SlogP: 2.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0489183	Sterimol/B1: 2.08974	Sterimol/B2: 3.44199	Sterimol/B3: 4.03369
Sterimol/B4: 4.4317	Sterimol/L: 12.1071

Surface and Volume Properties
Accessible surface: 383.901	Positive charged surface: 257.143	Negative charged surface: 113.783	Volume: 179.625
Hydrophobic surface: 281.284	Hydrophilic surface: 102.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.