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MMsINC code: MMs02329554

Type: Ionized
Formula: C₂₁H₂₂O₆-2

SMILES:

O(CCCCCOc1ccc(cc1)CC(=O)[O-])c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C21H24O6/c22-20(23)14-16-4-8-18(9-5-16)26-12-2-1-3-13-27-19-10-6-17(7-11-19)15-21(24)25/h4-11H,1-3,12-15H2,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.89 kcal/mol

Physical Properties
Molecular Weight: 370.401 g/mol	logS: -4.46793	SlogP: 0.89944	Reactive groups: 0

Topological Properties
Globularity: 0.0126825	Sterimol/B1: 2.99972	Sterimol/B2: 3.11291	Sterimol/B3: 3.68886
Sterimol/B4: 5.13503	Sterimol/L: 23.7875

Surface and Volume Properties
Accessible surface: 695.273	Positive charged surface: 400.638	Negative charged surface: 294.635	Volume: 361.25
Hydrophobic surface: 509.521	Hydrophilic surface: 185.752

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

search links for this molecule:

Parent related molecule:

MMs02329553
NCID-ZINC01699483