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MMsINC code: MMs03618395

Type: Neutral
Formula: C₁₄H₁₀O₈

SMILES:

OC(=O)c1cc(\C=C/C(O)=O)c(cc1\C=C\C(O)=O)C(O)=O

InChI:

InChI=1/C14H10O8/c15-11(16)3-1-7-5-10(14(21)22)8(2-4-12(17)18)6-9(7)13(19)20/h1-6H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/b3-1-,4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1139 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -2.27412	SlogP: 1.2786	Reactive groups: 0

Topological Properties
Globularity: 0.0655245	Sterimol/B1: 2.1122	Sterimol/B2: 4.22746	Sterimol/B3: 4.95595
Sterimol/B4: 6.93196	Sterimol/L: 14.4199

Surface and Volume Properties
Accessible surface: 492.99	Positive charged surface: 270.828	Negative charged surface: 222.162	Volume: 248.375
Hydrophobic surface: 143.513	Hydrophilic surface: 349.477

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

MMs03618396
PUBCHEM-ZINC06223298