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MMsINC code: MMs01795224

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1c2c(ccc(OCCCC)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C18H22O5/c1-4-5-10-22-15-8-6-13-11(2)14(7-9-16(19)20)18(21)23-17(13)12(15)3/h6,8H,4-5,7,9-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2977 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -4.12572	SlogP: 3.73122	Reactive groups: 0

Topological Properties
Globularity: 0.026193	Sterimol/B1: 3.17042	Sterimol/B2: 3.29098	Sterimol/B3: 3.84231
Sterimol/B4: 5.28725	Sterimol/L: 19.8688

Surface and Volume Properties
Accessible surface: 590.666	Positive charged surface: 383.221	Negative charged surface: 207.445	Volume: 309.625
Hydrophobic surface: 421.92	Hydrophilic surface: 168.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01795225
IBS-ZINC02147232