MMsINC Database Search


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MMsINC code: MMs02672226

Type: Neutral
Formula: C₈H₁₂NO+

SMILES:

OC(C)c1[n+](cccc1)C

InChI:

InChI=1/C8H12NO/c1-7(10)8-5-3-4-6-9(8)2/h3-7,10H,1-2H3/q+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4966 kcal/mol

Physical Properties
Molecular Weight: 138.19 g/mol	logS: -0.24751	SlogP: 1.0191	Reactive groups: 0

Topological Properties
Globularity: 0.149086	Sterimol/B1: 2.11201	Sterimol/B2: 3.89037	Sterimol/B3: 3.96108
Sterimol/B4: 4.55355	Sterimol/L: 9.99292

Surface and Volume Properties
Accessible surface: 331.244	Positive charged surface: 244.387	Negative charged surface: 86.8565	Volume: 149
Hydrophobic surface: 222.318	Hydrophilic surface: 108.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.