MMsINC Database Search


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MMsINC code: MMs03496146

Type: Neutral
Formula: C₇H₁₈NO+

SMILES:

O(C(C[N+](C)(C)C)C)C

InChI:

InChI=1/C7H18NO/c1-7(9-5)6-8(2,3)4/h7H,6H2,1-5H3/q+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8952 kcal/mol

Physical Properties
Molecular Weight: 132.227 g/mol	logS: 0.1721	SlogP: 0.7275	Reactive groups: 0

Topological Properties
Globularity: 0.250909	Sterimol/B1: 2.33482	Sterimol/B2: 3.29705	Sterimol/B3: 3.59188
Sterimol/B4: 5.47542	Sterimol/L: 9.5984

Surface and Volume Properties
Accessible surface: 338.163	Positive charged surface: 312.743	Negative charged surface: 25.4195	Volume: 156.375
Hydrophobic surface: 261.655	Hydrophilic surface: 76.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.