MMsINC Database Search


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MMsINC code: MMs00324780

Type: Ionized
Formula: C₁₉H₃₂NO₃+

SMILES:

O1CC[NH+](CC1)CCC(O)(CC)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H31NO3/c1-3-5-14-23-18-8-6-17(7-9-18)19(21,4-2)10-11-20-12-15-22-16-13-20/h6-9,21H,3-5,10-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9083 kcal/mol

Physical Properties
Molecular Weight: 322.469 g/mol	logS: -3.14621	SlogP: 2.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0445046	Sterimol/B1: 3.215	Sterimol/B2: 3.74897	Sterimol/B3: 3.79618
Sterimol/B4: 7.61775	Sterimol/L: 20.0174

Surface and Volume Properties
Accessible surface: 645.138	Positive charged surface: 516.512	Negative charged surface: 128.627	Volume: 351.75
Hydrophobic surface: 538.297	Hydrophilic surface: 106.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00324779
ASINEX-ZINC04313830