MMsINC Database Search


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

NCID-ZINC01563868

MMsINC code: MMs02225615

Type: Ionized
Formula: C₈H₁₈NO₂+

SMILES:

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

InChI:

InChI=1/C8H17NO2/c1-6(9(4)5)7(2)11-8(3)10/h6-7H,1-5H3/p+1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.237 g/mol	logS: -0.53399	SlogP: -0.529	Reactive groups: 0

Topological Properties
Globularity: 0.27598	Sterimol/B1: 2.41192	Sterimol/B2: 2.62665	Sterimol/B3: 5.23741
Sterimol/B4: 5.42259	Sterimol/L: 11.2157

Surface and Volume Properties
Accessible surface: 375.446	Positive charged surface: 290.823	Negative charged surface: 84.6228	Volume: 181.75
Hydrophobic surface: 263.248	Hydrophilic surface: 112.198

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:

MMs02225614
NCID-ZINC01563868