MMsINC Database Search


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MMsINC code: MMs02823040

Type: Neutral
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc([N+](CC)(C)C)ccc1C

InChI:

InChI=1/C11H17NO/c1-5-12(3,4)10-7-6-9(2)11(13)8-10/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)=70.6787 kcal/mol

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

Topological Properties
Globularity: 0.100528	Sterimol/B1: 3.13138	Sterimol/B2: 3.46326	Sterimol/B3: 3.67756
Sterimol/B4: 4.56074	Sterimol/L: 11.7799

Surface and Volume Properties
Accessible surface: 395.054	Positive charged surface: 295.301	Negative charged surface: 99.7536	Volume: 199
Hydrophobic surface: 294.384	Hydrophilic surface: 100.67

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.