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MMsINC code: MMs02311129

Type: Ionized
Formula: C₁₇H₆O₉-4

SMILES:

O=C(c1cc(ccc1C(=O)[O-])C(=O)[O-])c1cc(ccc1C(=O)[O-])C(=O)[O-
]

InChI:

InChI=1/C17H10O9/c18-13(11-5-7(14(19)20)1-3-9(11)16(23)24)12-6-8(15(21)22)2-4-10(12)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.74 kcal/mol

Physical Properties
Molecular Weight: 354.226 g/mol	logS: -4.37709	SlogP: -3.6284	Reactive groups: 0

Topological Properties
Globularity: 0.16189	Sterimol/B1: 3.25997	Sterimol/B2: 3.73002	Sterimol/B3: 4.94458
Sterimol/B4: 5.27605	Sterimol/L: 15.5939

Surface and Volume Properties
Accessible surface: 509.374	Positive charged surface: 155.279	Negative charged surface: 354.095	Volume: 279.875
Hydrophobic surface: 168.375	Hydrophilic surface: 340.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 8	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

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Parent related molecule:

MMs02311128
NCID-ZINC01675849