MMsINC Database Search


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MMsINC code: MMs02381054

Type: Ionized
Formula: C₁₈H₃₃O₃-

SMILES:

OC1CCC(CCCCCC)C1CCCCCCC(=O)[O-]

InChI:

InChI=1/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/p-1/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6153 kcal/mol

Physical Properties
Molecular Weight: 297.459 g/mol	logS: -5.39721	SlogP: 3.4344	Reactive groups: 0

Topological Properties
Globularity: 0.0299539	Sterimol/B1: 2.80135	Sterimol/B2: 2.94809	Sterimol/B3: 3.09828
Sterimol/B4: 8.49583	Sterimol/L: 21.0344

Surface and Volume Properties
Accessible surface: 642.686	Positive charged surface: 484.625	Negative charged surface: 158.061	Volume: 332.5
Hydrophobic surface: 483.929	Hydrophilic surface: 158.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02381053
NCID-ZINC03812852