MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC05763255

MMsINC code: MMs03376561

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC(C)C1[NH+](CCCC1)C

InChI:

InChI=1/C8H17NO/c1-7(10)8-5-3-4-6-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.34286	SlogP: -0.5656	Reactive groups: 0

Topological Properties
Globularity: 0.193155	Sterimol/B1: 2.73447	Sterimol/B2: 3.50459	Sterimol/B3: 3.517
Sterimol/B4: 5.26821	Sterimol/L: 10.266

Surface and Volume Properties
Accessible surface: 348.009	Positive charged surface: 302.912	Negative charged surface: 45.0967	Volume: 165.625
Hydrophobic surface: 262.476	Hydrophilic surface: 85.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03376560
PUBCHEM-ZINC05763255