MMsINC Database Search


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

NCID-ZINC01687478

MMsINC code: MMs02320174

Type: Neutral
Formula: C₉H₂₁NO

SMILES:

OCCCCCNC(CC)C

InChI:

InChI=1/C9H21NO/c1-3-9(2)10-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.432505 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.273 g/mol	logS: -0.61644	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0563956	Sterimol/B1: 2.07486	Sterimol/B2: 2.62336	Sterimol/B3: 3.12561
Sterimol/B4: 5.848	Sterimol/L: 14.2893

Surface and Volume Properties
Accessible surface: 423.301	Positive charged surface: 342.504	Negative charged surface: 80.7971	Volume: 190.875
Hydrophobic surface: 314.673	Hydrophilic surface: 108.628

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02320175
NCID-ZINC01687478