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MMsINC code: MMs01816303

Type: Ionized
Formula: C₂₀H₂₀O₆-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5861 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -4.26616	SlogP: 0.50934	Reactive groups: 0

Topological Properties
Globularity: 0.0150814	Sterimol/B1: 2.4067	Sterimol/B2: 2.75144	Sterimol/B3: 3.80882
Sterimol/B4: 5.45518	Sterimol/L: 22.4151

Surface and Volume Properties
Accessible surface: 669.777	Positive charged surface: 375.896	Negative charged surface: 293.881	Volume: 341.25
Hydrophobic surface: 484.982	Hydrophilic surface: 184.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs01816302
IBS-ZINC02255699