MMsINC Database Search


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MMsINC code: MMs03040575

Type: Neutral
Formula: C₁₂H₉Cl₂NO₃

SMILES:

Clc1c2[nH]c(C(OCC)=O)c(c2ccc1Cl)C=O

InChI:

InChI=1/C12H9Cl2NO3/c1-2-18-12(17)11-7(5-16)6-3-4-8(13)9(14)10(6)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)=50.1233 kcal/mol

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

Topological Properties
Globularity: 0.0103635	Sterimol/B1: 2.37502	Sterimol/B2: 2.37575	Sterimol/B3: 4.4196
Sterimol/B4: 6.15169	Sterimol/L: 14.6473

Surface and Volume Properties
Accessible surface: 470.799	Positive charged surface: 226.695	Negative charged surface: 238.194	Volume: 235.125
Hydrophobic surface: 344.46	Hydrophilic surface: 126.339

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.