MMsINC Database Search


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MMsINC code: MMs01774402

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H13ClN2O4/c19-14-15(20-13-8-4-7-12(9-13)18(24)25)17(23)21(16(14)22)10-11-5-2-1-3-6-11/h1-9,20H,10H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5603 kcal/mol

Physical Properties
Molecular Weight: 355.757 g/mol	logS: -5.18402	SlogP: 1.8567	Reactive groups: 1

Topological Properties
Globularity: 0.103944	Sterimol/B1: 3.10669	Sterimol/B2: 3.20876	Sterimol/B3: 5.37238
Sterimol/B4: 7.74454	Sterimol/L: 16.7544

Surface and Volume Properties
Accessible surface: 578.601	Positive charged surface: 258.928	Negative charged surface: 319.673	Volume: 310.125
Hydrophobic surface: 417.413	Hydrophilic surface: 161.188

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:

MMs01774401
IBS-ZINC01779589