MMsINC Database Search


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MMsINC code: MMs00109867

Type: Neutral
Formula: C₁₃H₈O₆

SMILES:

OC(=O)c1c2c(cccc2C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C13H8O6/c14-11(15)7-4-5-9(13(18)19)10-6(7)2-1-3-8(10)12(16)17/h1-5H,(H,14,15)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3212 kcal/mol

Physical Properties
Molecular Weight: 260.201 g/mol	logS: -3.17096	SlogP: 1.9344	Reactive groups: 0

Topological Properties
Globularity: 0.0329987	Sterimol/B1: 2.53039	Sterimol/B2: 2.58777	Sterimol/B3: 2.93675
Sterimol/B4: 7.54796	Sterimol/L: 12.41

Surface and Volume Properties
Accessible surface: 414.606	Positive charged surface: 213.964	Negative charged surface: 189.692	Volume: 211
Hydrophobic surface: 188.196	Hydrophilic surface: 226.41

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00109868
ASINEX-ZINC00288837