MMsINC Database Search


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MMsINC code: MMs03320265

Type: Ionized
Formula: C₂₀H₃₅O₂-

SMILES:

O=C([O-])CCCCCCCCCCCCCCC1CCC=C1

InChI:

InChI=1/C20H36O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,1-12,14-15,17-18H2,(H,21,22)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3816 kcal/mol

Physical Properties
Molecular Weight: 307.498 g/mol	logS: -7.54834	SlogP: 5.1639	Reactive groups: 0

Topological Properties
Globularity: 0.0126472	Sterimol/B1: 2.6315	Sterimol/B2: 3.19105	Sterimol/B3: 3.23709
Sterimol/B4: 3.45669	Sterimol/L: 26.3442

Surface and Volume Properties
Accessible surface: 712.62	Positive charged surface: 543.01	Negative charged surface: 169.611	Volume: 359.75
Hydrophobic surface: 579.948	Hydrophilic surface: 132.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03320264
PUBCHEM-ZINC05600220