MMsINC Database Search


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MMsINC code: MMs02364620

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₄

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)C(=O)C)CO

InChI:

InChI=1/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8096 kcal/mol

Physical Properties
Molecular Weight: 320.172 g/mol	logS: -2.84949	SlogP: 1.7188	Reactive groups: 0

Topological Properties
Globularity: 0.13738	Sterimol/B1: 3.06741	Sterimol/B2: 4.55895	Sterimol/B3: 4.72995
Sterimol/B4: 6.19664	Sterimol/L: 13.5071

Surface and Volume Properties
Accessible surface: 512.88	Positive charged surface: 254.707	Negative charged surface: 258.172	Volume: 273.875
Hydrophobic surface: 247.512	Hydrophilic surface: 265.368

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.