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MMsINC code: MMs02177710

Type: Ionized
Formula: C₂₂H₂₄O₉-2

SMILES:

O(CCOCCOCCOCCOc1cc(ccc1)C(=O)[O-])c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C22H26O9/c23-21(24)17-3-1-5-19(15-17)30-13-11-28-9-7-27-8-10-29-12-14-31-20-6-2-4-18(16-20)22(25)26/h1-6,15-16H,7-14H2,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.019 kcal/mol

Physical Properties
Molecular Weight: 432.425 g/mol	logS: -4.1676	SlogP: -0.0788	Reactive groups: 0

Topological Properties
Globularity: 0.030714	Sterimol/B1: 2.50979	Sterimol/B2: 2.63618	Sterimol/B3: 5.21354
Sterimol/B4: 5.95541	Sterimol/L: 26.6276

Surface and Volume Properties
Accessible surface: 798.219	Positive charged surface: 505.174	Negative charged surface: 293.045	Volume: 399.5
Hydrophobic surface: 594.942	Hydrophilic surface: 203.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Parent related molecule:

MMs02177709
MDPI-ZINC03844452