MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02838171

Type: Ionized
Formula: C₁₈H₁₁Cl₂N₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(C1=O)c1cccc(Cl)c1C

InChI:

InChI=1/C18H12Cl2N2O4/c1-9-12(19)3-2-4-13(9)22-16(23)14(20)15(17(22)24)21-11-7-5-10(6-8-11)18(25)26/h2-8,21H,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4095 kcal/mol

Physical Properties
Molecular Weight: 390.202 g/mol	logS: -6.13474	SlogP: 2.55652	Reactive groups: 1

Topological Properties
Globularity: 0.0321119	Sterimol/B1: 2.36955	Sterimol/B2: 4.24032	Sterimol/B3: 4.72369
Sterimol/B4: 6.58314	Sterimol/L: 17.8069

Surface and Volume Properties
Accessible surface: 587.768	Positive charged surface: 225.267	Negative charged surface: 362.501	Volume: 324.625
Hydrophobic surface: 435.773	Hydrophilic surface: 151.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02838170
PUBCHEM-ZINC01989574