MMsINC Database Search


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MMsINC code: MMs00412952

Type: Neutral
Formula: C₁₀H₄Cl₂O₈

SMILES:

Clc1c(C(O)=O)c(C(O)=O)c(Cl)c(C(O)=O)c1C(O)=O

InChI:

InChI=1/C10H4Cl2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3786 kcal/mol

Physical Properties
Molecular Weight: 323.04 g/mol	logS: -2.73106	SlogP: 1.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0814755	Sterimol/B1: 2.98607	Sterimol/B2: 3.26573	Sterimol/B3: 4.48017
Sterimol/B4: 5.85787	Sterimol/L: 10.5683

Surface and Volume Properties
Accessible surface: 451.911	Positive charged surface: 166.612	Negative charged surface: 285.299	Volume: 220.875
Hydrophobic surface: 129.281	Hydrophilic surface: 322.63

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

MMs00412953
ASINEX-ZINC04956083