MMsINC Database Search


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

MMsINC code: MMs02342366

Type: Neutral
Formula: C₁₂H₂₇NO

SMILES:

OCC(NC(CCCC)CCCC)C

InChI:

InChI=1/C12H27NO/c1-4-6-8-12(9-7-5-2)13-11(3)10-14/h11-14H,4-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3088 kcal/mol

Physical Properties
Molecular Weight: 201.354 g/mol	logS: -2.60099	SlogP: 2.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0917186	Sterimol/B1: 2.69195	Sterimol/B2: 3.14367	Sterimol/B3: 3.54516
Sterimol/B4: 6.50359	Sterimol/L: 14.697

Surface and Volume Properties
Accessible surface: 485.094	Positive charged surface: 385.965	Negative charged surface: 99.1285	Volume: 242.125
Hydrophobic surface: 364.544	Hydrophilic surface: 120.55

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

MMs02342367
NCID-ZINC01716809