MMsINC Database Search


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MMsINC code: MMs00844497

Type: Neutral
Formula: C₁₆H₁₀O₈

SMILES:

OC(=O)c1cc(ccc1C(O)=O)-c1cc(C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C16H10O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5045 kcal/mol

Physical Properties
Molecular Weight: 330.248 g/mol	logS: -3.68886	SlogP: 2.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0087451	Sterimol/B1: 2.70931	Sterimol/B2: 2.91894	Sterimol/B3: 3.3814
Sterimol/B4: 6.27052	Sterimol/L: 15.2424

Surface and Volume Properties
Accessible surface: 522.14	Positive charged surface: 264.297	Negative charged surface: 246.772	Volume: 267.625
Hydrophobic surface: 183.53	Hydrophilic surface: 338.61

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00844498
CHEMDIV-ZINC00225924