MMsINC Database Search


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MMsINC code: MMs03040577

Type: Neutral
Formula: C₁₂H₉Cl₂NO₃

SMILES:

Clc1cc(Cl)cc2c1[nH]c(C(OCC)=O)c2C=O

InChI:

InChI=1/C12H9Cl2NO3/c1-2-18-12(17)11-8(5-16)7-3-6(13)4-9(14)10(7)15-11/h3-5,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6297 kcal/mol

Physical Properties
Molecular Weight: 286.114 g/mol	logS: -4.01133	SlogP: 3.4639	Reactive groups: 1

Topological Properties
Globularity: 0.0102652	Sterimol/B1: 2.37465	Sterimol/B2: 2.37593	Sterimol/B3: 4.55645
Sterimol/B4: 6.06396	Sterimol/L: 15.5041

Surface and Volume Properties
Accessible surface: 476.58	Positive charged surface: 221.56	Negative charged surface: 249.607	Volume: 234.625
Hydrophobic surface: 348.454	Hydrophilic surface: 128.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.