MMsINC Database Search


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MMsINC code: MMs00432424

Type: Ionized
Formula: C₂₁H₃₆NO₆+

SMILES:

O1CC[NH+](CCOCCOCCOCC1)CCOCCOCc1ccccc1

InChI:

InChI=1/C21H35NO6/c1-2-4-21(5-3-1)20-28-19-18-25-11-8-22-6-9-23-12-14-26-16-17-27-15-13-24-10-7-22/h1-5H,6-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.111 kcal/mol

Physical Properties
Molecular Weight: 398.52 g/mol	logS: -2.23662	SlogP: 0.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0498206	Sterimol/B1: 2.6721	Sterimol/B2: 3.43678	Sterimol/B3: 4.71927
Sterimol/B4: 7.41521	Sterimol/L: 19.8868

Surface and Volume Properties
Accessible surface: 739.833	Positive charged surface: 614.097	Negative charged surface: 125.736	Volume: 411.125
Hydrophobic surface: 685.628	Hydrophilic surface: 54.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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:

MMs00432423
ASINEX-ZINC05002959