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PUBCHEM-ZINC06224297

MMsINC code: MMs03619329

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

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

InChI:

InChI=1/C8H19NO/c1-4-8(10)7-9(5-2)6-3/h8,10H,4-7H2,1-3H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0617 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.4449	SlogP: -0.318	Reactive groups: 0

Topological Properties
Globularity: 0.117711	Sterimol/B1: 2.61933	Sterimol/B2: 3.24653	Sterimol/B3: 3.30014
Sterimol/B4: 4.82569	Sterimol/L: 12.0058

Surface and Volume Properties
Accessible surface: 380.19	Positive charged surface: 307.435	Negative charged surface: 72.7549	Volume: 178.25
Hydrophobic surface: 268.621	Hydrophilic surface: 111.569

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:

MMs03619328
PUBCHEM-ZINC06224297