MMsINC Database Search


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MMsINC code: MMs02265701

Type: Neutral
Formula: C₁₂H₉ClO₄

SMILES:

ClC1=CC(=O)c2c(C1=O)c(O)c(C)c(OC)c2

InChI:

InChI=1/C12H9ClO4/c1-5-9(17-2)3-6-8(14)4-7(13)12(16)10(6)11(5)15/h3-4,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3987 kcal/mol

Physical Properties
Molecular Weight: 252.653 g/mol	logS: -3.32909	SlogP: 2.31982	Reactive groups: 1

Topological Properties
Globularity: 0.0223563	Sterimol/B1: 2.23382	Sterimol/B2: 2.43456	Sterimol/B3: 2.51529
Sterimol/B4: 6.94496	Sterimol/L: 13.0129

Surface and Volume Properties
Accessible surface: 428.161	Positive charged surface: 240.219	Negative charged surface: 187.942	Volume: 212.375
Hydrophobic surface: 314.63	Hydrophilic surface: 113.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.