MMsINC Database Search


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MMsINC code: MMs03398867

Type: Ionized
Formula: C₁₈H₃₁O₃-

SMILES:

O1CC1(CCCCCCCC(=O)[O-])CC\C=C\CCCC

InChI:

InChI=1/C18H32O3/c1-2-3-4-5-8-11-14-18(16-21-18)15-12-9-6-7-10-13-17(19)20/h5,8H,2-4,6-7,9-16H2,1H3,(H,19,20)/p-1/b8-5+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7693 kcal/mol

Physical Properties
Molecular Weight: 295.443 g/mol	logS: -5.25408	SlogP: 3.7626	Reactive groups: 1

Topological Properties
Globularity: 0.0163772	Sterimol/B1: 2.52425	Sterimol/B2: 3.62136	Sterimol/B3: 4.0372
Sterimol/B4: 4.3483	Sterimol/L: 24.2977

Surface and Volume Properties
Accessible surface: 673.376	Positive charged surface: 473.532	Negative charged surface: 199.844	Volume: 332.125
Hydrophobic surface: 517.456	Hydrophilic surface: 155.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03398866
PUBCHEM-ZINC05819787