MMsINC Database Search


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MMsINC code: MMs02398563

Type: Neutral
Formula: C₁₈H₃₂O₃

SMILES:

O1C(CCCCC)C1C\C=C/CCCCCCCC(O)=O

InChI:

InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2055 kcal/mol

Physical Properties
Molecular Weight: 296.451 g/mol	logS: -4.99363	SlogP: 5.0957	Reactive groups: 1

Topological Properties
Globularity: 0.0157733	Sterimol/B1: 2.7147	Sterimol/B2: 2.79619	Sterimol/B3: 3.42144
Sterimol/B4: 7.2914	Sterimol/L: 23.7263

Surface and Volume Properties
Accessible surface: 682.014	Positive charged surface: 509.857	Negative charged surface: 172.157	Volume: 332.75
Hydrophobic surface: 513.706	Hydrophilic surface: 168.308

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02398564
NCID-ZINC04726636