MMsINC Database Search


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MMsINC code: MMs00766042

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCC=C)C1NC(=O)NC(C)=C1C(OC)=O

InChI:

InChI=1/C16H16Cl2N2O4/c1-4-5-24-14-10(17)6-9(7-11(14)18)13-12(15(21)23-3)8(2)19-16(22)20-13/h4,6-7,13H,1,5H2,2-3H3,(H2,19,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6496 kcal/mol

Physical Properties
Molecular Weight: 371.22 g/mol	logS: -4.53275	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.12654	Sterimol/B1: 2.2733	Sterimol/B2: 4.798	Sterimol/B3: 5.86991
Sterimol/B4: 6.24834	Sterimol/L: 15.3658

Surface and Volume Properties
Accessible surface: 577.577	Positive charged surface: 314.199	Negative charged surface: 263.378	Volume: 319.125
Hydrophobic surface: 398.661	Hydrophilic surface: 178.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.