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MMsINC code: MMs02009355

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N\N=C(/CCC(O)=O)\c1ccccc1

InChI:

InChI=1/C18H16Cl2N2O4/c19-13-6-8-16(14(20)10-13)26-11-17(23)22-21-15(7-9-18(24)25)12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,22,23)(H,24,25)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.39 kcal/mol

Physical Properties
Molecular Weight: 395.242 g/mol	logS: -5.14203	SlogP: 3.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0208538	Sterimol/B1: 2.56217	Sterimol/B2: 2.84477	Sterimol/B3: 2.91804
Sterimol/B4: 10.1711	Sterimol/L: 18.7211

Surface and Volume Properties
Accessible surface: 652.781	Positive charged surface: 310.464	Negative charged surface: 342.317	Volume: 339.125
Hydrophobic surface: 498.595	Hydrophilic surface: 154.186

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02009356
IFLAB-ZINC04036708