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PUBCHEM-ZINC02045320

MMsINC code: MMs02864656

Type: Ionized
Formula: C₆H₁₆NO₂+

SMILES:

OC(CCO)C[NH+](C)C

InChI:

InChI=1/C6H15NO2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.21 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.199 g/mol	logS: 0.73927	SlogP: -2.1258	Reactive groups: 0

Topological Properties
Globularity: 0.117651	Sterimol/B1: 2.24867	Sterimol/B2: 2.75512	Sterimol/B3: 3.54691
Sterimol/B4: 4.66126	Sterimol/L: 11.2574

Surface and Volume Properties
Accessible surface: 346.759	Positive charged surface: 306.494	Negative charged surface: 40.2655	Volume: 148.5
Hydrophobic surface: 212.021	Hydrophilic surface: 134.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02864655
PUBCHEM-ZINC02045320