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MMsINC code: MMs03125516

Type: Ionized
Formula: C₁₄H₈O₈-2

SMILES:

OC(=O)\C=C/c1cc(C(=O)[O-])c(cc1C(=O)[O-])\C=C/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)/p-2/b3-1-,4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0213 kcal/mol

Physical Properties
Molecular Weight: 304.21 g/mol	logS: -2.79502	SlogP: -1.3908	Reactive groups: 0

Topological Properties
Globularity: 0.263758	Sterimol/B1: 2.51009	Sterimol/B2: 4.30913	Sterimol/B3: 5.26598
Sterimol/B4: 6.55748	Sterimol/L: 12.491

Surface and Volume Properties
Accessible surface: 483.807	Positive charged surface: 222.246	Negative charged surface: 261.561	Volume: 250.375
Hydrophobic surface: 155.006	Hydrophilic surface: 328.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 4	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:

MMs03125515
PUBCHEM-ZINC04486465