MMsINC Database Search


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

MMsINC code: MMs03304770

Type: Neutral
Formula: C₁₁H₂₅NO

SMILES:

OCCNC(CCCCC)CCC

InChI:

InChI=1/C11H25NO/c1-3-5-6-8-11(7-4-2)12-9-10-13/h11-13H,3-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3924 kcal/mol

Physical Properties
Molecular Weight: 187.327 g/mol	logS: -2.27378	SlogP: 2.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0780601	Sterimol/B1: 2.76667	Sterimol/B2: 3.28008	Sterimol/B3: 5.47038
Sterimol/B4: 5.97168	Sterimol/L: 13.2557

Surface and Volume Properties
Accessible surface: 478.503	Positive charged surface: 386.842	Negative charged surface: 91.6606	Volume: 226.625
Hydrophobic surface: 373.906	Hydrophilic surface: 104.597

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

MMs03304771
PUBCHEM-ZINC05551326