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PUBCHEM-ZINC05978187

MMsINC code: MMs03473530

Type: Neutral
Formula: C₂₀H₃₄O₅

SMILES:

OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.291 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.487 g/mol	logS: -3.46795	SlogP: 3.4751	Reactive groups: 0

Topological Properties
Globularity: 0.0344883	Sterimol/B1: 3.42359	Sterimol/B2: 3.46227	Sterimol/B3: 3.58484
Sterimol/B4: 9.93334	Sterimol/L: 20.7944

Surface and Volume Properties
Accessible surface: 704.091	Positive charged surface: 524.14	Negative charged surface: 179.951	Volume: 371.625
Hydrophobic surface: 462.587	Hydrophilic surface: 241.504

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03473531
PUBCHEM-ZINC05978187