MMsINC Database Search


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MMsINC code: MMs02189294

Type: Ionized
Formula: C₁₈H₃₁O₂-

SMILES:

O=C([O-])CCCCCCCCCCCCC1CCC=C1

InChI:

InChI=1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7559 kcal/mol

Physical Properties
Molecular Weight: 279.444 g/mol	logS: -6.5179	SlogP: 4.3837	Reactive groups: 0

Topological Properties
Globularity: 0.0157916	Sterimol/B1: 2.59226	Sterimol/B2: 3.1902	Sterimol/B3: 3.19831
Sterimol/B4: 3.49618	Sterimol/L: 23.8139

Surface and Volume Properties
Accessible surface: 652.158	Positive charged surface: 487.356	Negative charged surface: 164.802	Volume: 320.875
Hydrophobic surface: 518.164	Hydrophilic surface: 133.994

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02189293
MICROSOURCE-ZINC03978629