MMsINC Database Search


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MMsINC code: MMs01552660

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(Cl)ccc2)=O)c(O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c17-11-3-1-2-10(6-11)8-19-15(21)9-23-16(22)13-7-12(18)4-5-14(13)20/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7922 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -4.81371	SlogP: 3.4386	Reactive groups: 0

Topological Properties
Globularity: 0.0361241	Sterimol/B1: 2.43888	Sterimol/B2: 4.06271	Sterimol/B3: 5.5515
Sterimol/B4: 5.88534	Sterimol/L: 18.5309

Surface and Volume Properties
Accessible surface: 602.544	Positive charged surface: 285.247	Negative charged surface: 317.297	Volume: 301.375
Hydrophobic surface: 470.63	Hydrophilic surface: 131.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.