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MMsINC code: MMs01958218

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

O1c2cc(OCC(O)=O)c3c(OC(=O)C=C3CCCC)c2CCC1(C)C

InChI:

InChI=1/C20H24O6/c1-4-5-6-12-9-17(23)25-19-13-7-8-20(2,3)26-14(13)10-15(18(12)19)24-11-16(21)22/h9-10H,4-8,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.238 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -5.78372	SlogP: 3.74617	Reactive groups: 0

Topological Properties
Globularity: 0.0757445	Sterimol/B1: 2.13096	Sterimol/B2: 4.794	Sterimol/B3: 6.01715
Sterimol/B4: 6.70179	Sterimol/L: 15.8524

Surface and Volume Properties
Accessible surface: 589.928	Positive charged surface: 398.107	Negative charged surface: 191.821	Volume: 338.5
Hydrophobic surface: 388.326	Hydrophilic surface: 201.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01958219
IBS-ZINC06624216