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PUBCHEM-ZINC02032899

MMsINC code: MMs02859647

Type: Ionized
Formula: C₇H₁₈NO₂+

SMILES:

OCC[NH+](CCC)CCO

InChI:

InChI=1/C7H17NO2/c1-2-3-8(4-6-9)5-7-10/h9-10H,2-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.226 g/mol	logS: 0.41206	SlogP: -1.7341	Reactive groups: 0

Topological Properties
Globularity: 0.236434	Sterimol/B1: 2.36837	Sterimol/B2: 2.8517	Sterimol/B3: 3.29752
Sterimol/B4: 6.9281	Sterimol/L: 9.87785

Surface and Volume Properties
Accessible surface: 366.772	Positive charged surface: 319.747	Negative charged surface: 47.0251	Volume: 166.125
Hydrophobic surface: 244.313	Hydrophilic surface: 122.459

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

MMs02859646
PUBCHEM-ZINC02032899