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MMsINC code: MMs03399119

Type: Neutral
Formula: C₂₀H₃₄O₅

SMILES:

OC1CC(=O)C(CCCCCCC(O)=O)C1CCC(=O)CCCCC

InChI:

InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0408 kcal/mol

Physical Properties
Molecular Weight: 354.487 g/mol	logS: -3.57971	SlogP: 3.9073	Reactive groups: 1

Topological Properties
Globularity: 0.0256339	Sterimol/B1: 2.46862	Sterimol/B2: 3.24012	Sterimol/B3: 3.98124
Sterimol/B4: 7.84071	Sterimol/L: 24.2321

Surface and Volume Properties
Accessible surface: 713.294	Positive charged surface: 528.799	Negative charged surface: 184.494	Volume: 370
Hydrophobic surface: 483.553	Hydrophilic surface: 229.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03399120
PUBCHEM-ZINC05820099