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MMsINC code: MMs03293447

Type: Ionized
Formula: C₂₁H₃₆NO₃+

SMILES:

O(C(=O)c1ccc(cc1)COCCC[NH+](CCCC)CCCC)CC

InChI:

InChI=1/C21H35NO3/c1-4-7-14-22(15-8-5-2)16-9-17-24-18-19-10-12-20(13-11-19)21(23)25-6-3/h10-13H,4-9,14-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8407 kcal/mol

Physical Properties
Molecular Weight: 350.523 g/mol	logS: -4.37369	SlogP: 3.5215	Reactive groups: 0

Topological Properties
Globularity: 0.066241	Sterimol/B1: 2.15218	Sterimol/B2: 2.49393	Sterimol/B3: 6.25491
Sterimol/B4: 10.978	Sterimol/L: 20.6754

Surface and Volume Properties
Accessible surface: 764.797	Positive charged surface: 580.528	Negative charged surface: 184.269	Volume: 391.625
Hydrophobic surface: 642.37	Hydrophilic surface: 122.427

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

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Parent related molecule:

MMs03293446
PUBCHEM-ZINC05513645