MMsINC Database Search


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

MMsINC code: MMs02342432

Type: Neutral
Formula: C₁₁H₂₅NO

SMILES:

OCC(NC(CCC)CCC)CC

InChI:

InChI=1/C11H25NO/c1-4-7-11(8-5-2)12-10(6-3)9-13/h10-13H,4-9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1257 kcal/mol

Physical Properties
Molecular Weight: 187.327 g/mol	logS: -1.77232	SlogP: 2.3157	Reactive groups: 0

Topological Properties
Globularity: 0.151272	Sterimol/B1: 2.4134	Sterimol/B2: 2.99981	Sterimol/B3: 3.51224
Sterimol/B4: 7.21599	Sterimol/L: 11.9988

Surface and Volume Properties
Accessible surface: 436.739	Positive charged surface: 345.437	Negative charged surface: 91.3014	Volume: 224.75
Hydrophobic surface: 328.265	Hydrophilic surface: 108.474

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

MMs02342433
NCID-ZINC01716848