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MMsINC code: MMs03618396

Type: Ionized
Formula: C₁₄H₇O₈-3

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-3/b3-1-,4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.948 kcal/mol

Physical Properties
Molecular Weight: 303.202 g/mol	logS: -3.05547	SlogP: -2.7255	Reactive groups: 0

Topological Properties
Globularity: 0.0829357	Sterimol/B1: 2.88299	Sterimol/B2: 4.154	Sterimol/B3: 4.3541
Sterimol/B4: 6.46762	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 494.218	Positive charged surface: 182.461	Negative charged surface: 311.757	Volume: 247.25
Hydrophobic surface: 132.231	Hydrophilic surface: 361.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03618395
PUBCHEM-ZINC06223298