MMsINC Database Search


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

MMsINC code: MMs02213757

Type: Ionized
Formula: C₁₄H₂₄NO₃+

SMILES:

O(CC[NH+](CC)CC)c1c(OC)cccc1OC

InChI:

InChI=1/C14H23NO3/c1-5-15(6-2)10-11-18-14-12(16-3)8-7-9-13(14)17-4/h7-9H,5-6,10-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1644 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.06394	SlogP: 1.0073	Reactive groups: 0

Topological Properties
Globularity: 0.199466	Sterimol/B1: 2.21348	Sterimol/B2: 4.41461	Sterimol/B3: 4.91161
Sterimol/B4: 6.79046	Sterimol/L: 12.1764

Surface and Volume Properties
Accessible surface: 490.611	Positive charged surface: 401.456	Negative charged surface: 89.1549	Volume: 274.125
Hydrophobic surface: 428.598	Hydrophilic surface: 62.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02213756
NCID-ZINC00218370