MMsINC Database Search


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MMsINC code: MMs00109868

Type: Ionized
Formula: C₁₃H₅O₆-3

SMILES:

O=C([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)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.977 kcal/mol

Physical Properties
Molecular Weight: 257.177 g/mol	logS: -3.95231	SlogP: -2.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0473662	Sterimol/B1: 2.56459	Sterimol/B2: 2.97401	Sterimol/B3: 3.456
Sterimol/B4: 8.06877	Sterimol/L: 11.9588

Surface and Volume Properties
Accessible surface: 411.549	Positive charged surface: 120.097	Negative charged surface: 280.723	Volume: 208.5
Hydrophobic surface: 183.771	Hydrophilic surface: 227.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00109867
ASINEX-ZINC00288837