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MMsINC code: MMs03101620

Type: Neutral
Formula: C₂₁H₃₈O₄

SMILES:

O=C1CCC(CCC(O)(CCCCC)C)C1CCCCCCC(O)=O

InChI:

InChI=1/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)/t17-,18+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5126 kcal/mol

Physical Properties
Molecular Weight: 354.531 g/mol	logS: -4.41704	SlogP: 5.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0332349	Sterimol/B1: 3.11928	Sterimol/B2: 3.61748	Sterimol/B3: 3.98007
Sterimol/B4: 9.06976	Sterimol/L: 21.5587

Surface and Volume Properties
Accessible surface: 708.559	Positive charged surface: 528.168	Negative charged surface: 180.39	Volume: 383
Hydrophobic surface: 502.264	Hydrophilic surface: 206.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03101621
PUBCHEM-ZINC04212836