MMsINC Database Search


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MMsINC code: MMs02255431

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₄

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C13H15Cl2NO4/c1-2-20-13(19)9(16-12(18)11(14)15)10(17)8-6-4-3-5-7-8/h3-7,9-11,17H,2H2,1H3,(H,16,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7993 kcal/mol

Physical Properties
Molecular Weight: 320.172 g/mol	logS: -3.47514	SlogP: 2.087	Reactive groups: 0

Topological Properties
Globularity: 0.0740361	Sterimol/B1: 3.05032	Sterimol/B2: 3.06033	Sterimol/B3: 3.82695
Sterimol/B4: 7.77739	Sterimol/L: 14.3501

Surface and Volume Properties
Accessible surface: 516.049	Positive charged surface: 264.289	Negative charged surface: 251.759	Volume: 273.875
Hydrophobic surface: 297.157	Hydrophilic surface: 218.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.