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MMsINC code: MMs01816302

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O(CCCCOc1ccc(cc1)CC(O)=O)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C20H22O6/c21-19(22)13-15-3-7-17(8-4-15)25-11-1-2-12-26-18-9-5-16(6-10-18)14-20(23)24/h3-10H,1-2,11-14H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0457 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -3.74526	SlogP: 3.17874	Reactive groups: 0

Topological Properties
Globularity: 0.0204778	Sterimol/B1: 2.3761	Sterimol/B2: 2.86081	Sterimol/B3: 4.08565
Sterimol/B4: 5.71016	Sterimol/L: 23.7498

Surface and Volume Properties
Accessible surface: 675.594	Positive charged surface: 440.725	Negative charged surface: 234.869	Volume: 342.625
Hydrophobic surface: 472.585	Hydrophilic surface: 203.009

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01816303
IBS-ZINC02255699