MMsINC Database Search


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MMsINC code: MMs02823041

Type: Neutral
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc([N+](CC)(C)C)c(cc1)C

InChI:

InChI=1/C11H17NO/c1-5-12(3,4)11-8-10(13)7-6-9(11)2/h6-8H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.541 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.30764	SlogP: 2.28742	Reactive groups: 0

Topological Properties
Globularity: 0.154661	Sterimol/B1: 3.3898	Sterimol/B2: 3.40481	Sterimol/B3: 3.63962
Sterimol/B4: 5.65452	Sterimol/L: 10.8232

Surface and Volume Properties
Accessible surface: 381.905	Positive charged surface: 275.614	Negative charged surface: 106.291	Volume: 194.5
Hydrophobic surface: 276.143	Hydrophilic surface: 105.762

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.