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MMsINC code: MMs01990326

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H16Cl2N2O3/c19-13-4-5-15(16(20)11-13)17(23)22-8-6-21(7-9-22)14-3-1-2-12(10-14)18(24)25/h1-5,10-11H,6-9H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.005 kcal/mol

Physical Properties
Molecular Weight: 379.243 g/mol	logS: -4.73359	SlogP: 3.654	Reactive groups: 0

Topological Properties
Globularity: 0.084592	Sterimol/B1: 3.36902	Sterimol/B2: 3.41523	Sterimol/B3: 4.71654
Sterimol/B4: 6.47251	Sterimol/L: 16.5242

Surface and Volume Properties
Accessible surface: 593.386	Positive charged surface: 294.951	Negative charged surface: 298.435	Volume: 324.875
Hydrophobic surface: 457.216	Hydrophilic surface: 136.17

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

MMs01990327
IFLAB-ZINC02457211