MMsINC Database Search


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MMsINC code: MMs03783030

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₆

SMILES:

Clc1c(O)c(ccc1Cc1ccc(C(O)=O)c(O)c1Cl)C(O)=O

InChI:

InChI=1/C15H10Cl2O6/c16-10-6(1-3-8(12(10)18)14(20)21)5-7-2-4-9(15(22)23)13(19)11(7)17/h1-4,18-19H,5H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3189 kcal/mol

Physical Properties
Molecular Weight: 357.145 g/mol	logS: -3.87129	SlogP: 3.39177	Reactive groups: 0

Topological Properties
Globularity: 0.154511	Sterimol/B1: 3.29558	Sterimol/B2: 3.54099	Sterimol/B3: 4.31948
Sterimol/B4: 5.92775	Sterimol/L: 14.8052

Surface and Volume Properties
Accessible surface: 512.058	Positive charged surface: 260.018	Negative charged surface: 252.041	Volume: 277.5
Hydrophobic surface: 254.812	Hydrophilic surface: 257.246

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

MMs03783031
PUBCHEM-ZINC06525003