MMsINC Database Search


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

MMsINC code: MMs00488611

Type: Ionized
Formula: C₁₃H₂₂NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccccc1OC

InChI:

InChI=1/C13H21NO2/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9509 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.01356	SlogP: 0.9987	Reactive groups: 0

Topological Properties
Globularity: 0.173676	Sterimol/B1: 2.54597	Sterimol/B2: 4.01468	Sterimol/B3: 5.32443
Sterimol/B4: 5.52543	Sterimol/L: 12.096

Surface and Volume Properties
Accessible surface: 454.634	Positive charged surface: 340.549	Negative charged surface: 114.084	Volume: 248.25
Hydrophobic surface: 391.543	Hydrophilic surface: 63.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00488610
CHEMBLOCK-ZINC00050098