MMsINC Database Search


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MMsINC code: MMs03252197

Type: Neutral
Formula: C₁₁H₁₂NO+

SMILES:

o1cccc1C[n+]1ccc(cc1)C

InChI:

InChI=1/C11H12NO/c1-10-4-6-12(7-5-10)9-11-3-2-8-13-11/h2-8H,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9153 kcal/mol

Physical Properties
Molecular Weight: 174.223 g/mol	logS: -1.98975	SlogP: 2.19022	Reactive groups: 0

Topological Properties
Globularity: 0.142663	Sterimol/B1: 2.44383	Sterimol/B2: 3.60046	Sterimol/B3: 3.63835
Sterimol/B4: 4.48552	Sterimol/L: 12.0836

Surface and Volume Properties
Accessible surface: 396.75	Positive charged surface: 247.585	Negative charged surface: 149.165	Volume: 185.375
Hydrophobic surface: 350.747	Hydrophilic surface: 46.003

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.