MMsINC Database Search


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MMsINC code: MMs02860439

Type: Neutral
Formula: C₉H₂₀NO₂+

SMILES:

O(C(=O)C)CC[N+](CCC)(C)C

InChI:

InChI=1/C9H20NO2/c1-5-6-10(3,4)7-8-12-9(2)11/h5-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.86 kcal/mol

Physical Properties
Molecular Weight: 174.264 g/mol	logS: -0.30256	SlogP: 1.0359	Reactive groups: 0

Topological Properties
Globularity: 0.111393	Sterimol/B1: 2.93738	Sterimol/B2: 3.18018	Sterimol/B3: 3.64187
Sterimol/B4: 4.36019	Sterimol/L: 12.8647

Surface and Volume Properties
Accessible surface: 399.32	Positive charged surface: 314.722	Negative charged surface: 84.5981	Volume: 192.125
Hydrophobic surface: 301.49	Hydrophilic surface: 97.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.