MMsINC Database Search


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MMsINC code: MMs00995233

Type: Ionized
Formula: C₁₅H₇O₇-3

SMILES:

O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10O7/c16-13(17)8-1-3-9(4-2-8)22-10-5-6-11(14(18)19)12(7-10)15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3747 kcal/mol

Physical Properties
Molecular Weight: 299.214 g/mol	logS: -3.85714	SlogP: -1.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0900539	Sterimol/B1: 2.64462	Sterimol/B2: 3.71312	Sterimol/B3: 4.57977
Sterimol/B4: 5.09321	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 488.899	Positive charged surface: 170.976	Negative charged surface: 317.923	Volume: 245.375
Hydrophobic surface: 239.074	Hydrophilic surface: 249.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00995232
CHEMDIV-ZINC05205347