MMsINC Database Search


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

CHEMBLOCK-ZINC04343851

MMsINC code: MMs00548287

Type: Ionized
Formula: C₈H₁₆NO+

SMILES:

O=C1CC(C[NH+](C)C1C)C

InChI:

InChI=1/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.222 g/mol	logS: -0.5569	SlogP: -0.5015	Reactive groups: 0

Topological Properties
Globularity: 0.233558	Sterimol/B1: 2.88387	Sterimol/B2: 3.50503	Sterimol/B3: 3.58471
Sterimol/B4: 5.01363	Sterimol/L: 9.56852

Surface and Volume Properties
Accessible surface: 341.84	Positive charged surface: 264.038	Negative charged surface: 77.8019	Volume: 159.125
Hydrophobic surface: 228.656	Hydrophilic surface: 113.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00548286
CHEMBLOCK-ZINC04343851