MMsINC Database Search


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MMsINC code: MMs03201456

Type: Ionized
Formula: C₁₈H₃₀O₄-2

SMILES:

O=C([O-])CCCCCCCCCCCCCC\C=C\C(=O)[O-]

InChI:

InChI=1/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22)/p-2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.20511 kcal/mol

Physical Properties
Molecular Weight: 310.434 g/mol	logS: -6.55542	SlogP: 2.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0138233	Sterimol/B1: 2.61581	Sterimol/B2: 2.70622	Sterimol/B3: 3.43165
Sterimol/B4: 3.95099	Sterimol/L: 26.6091

Surface and Volume Properties
Accessible surface: 700.721	Positive charged surface: 487.828	Negative charged surface: 212.893	Volume: 338.25
Hydrophobic surface: 477.307	Hydrophilic surface: 223.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
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:

MMs03201455
PUBCHEM-ZINC05113069