MMsINC Database Search


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MMsINC code: MMs03506687

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3521 kcal/mol

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

Topological Properties
Globularity: 0.250286	Sterimol/B1: 2.33322	Sterimol/B2: 3.27169	Sterimol/B3: 3.5736
Sterimol/B4: 5.47308	Sterimol/L: 9.60264

Surface and Volume Properties
Accessible surface: 336.689	Positive charged surface: 311.813	Negative charged surface: 24.8755	Volume: 157.125
Hydrophobic surface: 260.32	Hydrophilic surface: 76.369

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.