MMsINC Database Search


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MMsINC code: MMs02253503

Type: Neutral
Formula: C₁₆H₁₀O₈

SMILES:

OC(=O)c1cccc(C(O)=O)c1-c1c(cccc1C(O)=O)C(O)=O

InChI:

InChI=1/C16H10O8/c17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)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)=79.7363 kcal/mol

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

Topological Properties
Globularity: 0.629908	Sterimol/B1: 4.46525	Sterimol/B2: 4.47537	Sterimol/B3: 4.47644
Sterimol/B4: 4.47974	Sterimol/L: 12.1851

Surface and Volume Properties
Accessible surface: 483.216	Positive charged surface: 277.25	Negative charged surface: 205.967	Volume: 268.25
Hydrophobic surface: 195.903	Hydrophilic surface: 287.313

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

MMs02253504
NCID-ZINC01600331