MMsINC Database Search


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MMsINC code: MMs00258616

Type: Ionized
Formula: C₁₇H₂₄NO₄+

SMILES:

O(CC(O)C[NH+](CCO)CCO)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H23NO4/c19-10-8-18(9-11-20)12-15(21)13-22-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,19-21H,8-13H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3413 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -2.57902	SlogP: -0.551	Reactive groups: 0

Topological Properties
Globularity: 0.072898	Sterimol/B1: 3.06348	Sterimol/B2: 3.93156	Sterimol/B3: 4.81094
Sterimol/B4: 6.9198	Sterimol/L: 16.6722

Surface and Volume Properties
Accessible surface: 579.183	Positive charged surface: 418.105	Negative charged surface: 149.522	Volume: 308.25
Hydrophobic surface: 452.218	Hydrophilic surface: 126.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00258615
ASINEX-ZINC01820517