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PUBCHEM-ZINC05194690

MMsINC code: MMs03222811

Type: Ionized
Formula: C₇H₁₆NO+

SMILES:

OCC1[NH+](CCC1)CC

InChI:

InChI=1/C7H15NO/c1-2-8-5-3-4-7(8)6-9/h7,9H,2-6H2,1H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 130.211 g/mol	logS: -0.14109	SlogP: -0.9541	Reactive groups: 0

Topological Properties
Globularity: 0.281765	Sterimol/B1: 2.85936	Sterimol/B2: 3.53217	Sterimol/B3: 3.92243
Sterimol/B4: 4.24757	Sterimol/L: 9.61606

Surface and Volume Properties
Accessible surface: 331.246	Positive charged surface: 286.067	Negative charged surface: 45.1793	Volume: 146.875
Hydrophobic surface: 258.02	Hydrophilic surface: 73.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs03222810
PUBCHEM-ZINC05194690