MMsINC Database Search


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MMsINC code: MMs02813220

Type: Neutral
Formula: C₁₈H₃₀O₃

SMILES:

O=C1CCC(CCCCCCCC(O)=O)C1C\C=C\CC

InChI:

InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3+/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.633 kcal/mol

Physical Properties
Molecular Weight: 294.435 g/mol	logS: -4.49353	SlogP: 4.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0345582	Sterimol/B1: 2.40368	Sterimol/B2: 2.95244	Sterimol/B3: 4.22759
Sterimol/B4: 7.1452	Sterimol/L: 21.0248

Surface and Volume Properties
Accessible surface: 621.117	Positive charged surface: 469.655	Negative charged surface: 151.462	Volume: 321.625
Hydrophobic surface: 459.41	Hydrophilic surface: 161.707

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02813221
PUBCHEM-ZINC01530048