MMsINC Database Search


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MMsINC code: MMs02822959

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

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

InChI:

InChI=1/C10H15NO/c1-8-5-6-9(12)7-10(8)11(2,3)4/h5-7H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.848 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -0.98043	SlogP: 1.89732	Reactive groups: 0

Topological Properties
Globularity: 0.18918	Sterimol/B1: 2.28774	Sterimol/B2: 3.48837	Sterimol/B3: 3.56291
Sterimol/B4: 6.24033	Sterimol/L: 9.81498

Surface and Volume Properties
Accessible surface: 360.527	Positive charged surface: 279.848	Negative charged surface: 80.6785	Volume: 177.375
Hydrophobic surface: 260.363	Hydrophilic surface: 100.164

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.