MMsINC Database Search


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MMsINC code: MMs01243606

Type: Neutral
Formula: C₁₂H₇Cl₂NO₃

SMILES:

ClC1=C(NC(=O)CCl)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C12H7Cl2NO3/c13-5-8(16)15-10-9(14)11(17)6-3-1-2-4-7(6)12(10)18/h1-4H,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0058 kcal/mol

Physical Properties
Molecular Weight: 284.098 g/mol	logS: -4.48359	SlogP: 1.9799	Reactive groups: 1

Topological Properties
Globularity: 0.0301105	Sterimol/B1: 2.48448	Sterimol/B2: 2.60033	Sterimol/B3: 3.44771
Sterimol/B4: 6.74279	Sterimol/L: 13.8868

Surface and Volume Properties
Accessible surface: 448.018	Positive charged surface: 180.007	Negative charged surface: 268.011	Volume: 226.375
Hydrophobic surface: 272.077	Hydrophilic surface: 175.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.