MMsINC Database Search


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MMsINC code: MMs01743807

Type: Neutral
Formula: C₁₀H₄Cl₂O₅

SMILES:

ClC1=C(Cl)C(=O)c2c(C1=O)c(O)c(O)cc2O

InChI:

InChI=1/C10H4Cl2O5/c11-6-7(12)10(17)5-4(9(6)16)2(13)1-3(14)8(5)15/h1,13-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.052 kcal/mol

Physical Properties
Molecular Weight: 275.043 g/mol	logS: -3.22517	SlogP: 2.0894	Reactive groups: 1

Topological Properties
Globularity: 0.0240033	Sterimol/B1: 2.15416	Sterimol/B2: 2.63303	Sterimol/B3: 3.63458
Sterimol/B4: 5.57555	Sterimol/L: 11.7632

Surface and Volume Properties
Accessible surface: 402.08	Positive charged surface: 169.4	Negative charged surface: 232.68	Volume: 195.25
Hydrophobic surface: 203.92	Hydrophilic surface: 198.16

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.