MMsINC Database Search


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MMsINC code: MMs02403084

Type: Tautomer
Formula: C₁₆H₂₈O₄

SMILES:

OC(=O)CCCCCCCCCCCC(=O)\C=C(\O)/C

InChI:

InChI=1/C16H28O4/c1-14(17)13-15(18)11-9-7-5-3-2-4-6-8-10-12-16(19)20/h13,17H,2-12H2,1H3,(H,19,20)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9614 kcal/mol

Physical Properties
Molecular Weight: 284.396 g/mol	logS: -3.87891	SlogP: 4.393	Reactive groups: 1

Topological Properties
Globularity: 0.0113939	Sterimol/B1: 2.0383	Sterimol/B2: 2.35169	Sterimol/B3: 2.63468
Sterimol/B4: 4.79239	Sterimol/L: 23.8919

Surface and Volume Properties
Accessible surface: 625.089	Positive charged surface: 456.58	Negative charged surface: 168.508	Volume: 303.75
Hydrophobic surface: 459.402	Hydrophilic surface: 165.687

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

MMs02403081
NCID-ZINC04772342