MMsINC Database Search


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MMsINC code: MMs01980876

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H15ClN2O4/c1-10-6-7-14(8-11(10)2)22-17(23)15(20)16(18(22)24)21-13-5-3-4-12(9-13)19(25)26/h3-9,21H,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5234 kcal/mol

Physical Properties
Molecular Weight: 369.784 g/mol	logS: -6.18782	SlogP: 2.21154	Reactive groups: 1

Topological Properties
Globularity: 0.0225818	Sterimol/B1: 2.55105	Sterimol/B2: 3.18927	Sterimol/B3: 3.41862
Sterimol/B4: 8.39339	Sterimol/L: 17.653

Surface and Volume Properties
Accessible surface: 601.521	Positive charged surface: 274.057	Negative charged surface: 327.464	Volume: 326.625
Hydrophobic surface: 443.643	Hydrophilic surface: 157.878

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:

MMs01980875
IFLAB-ZINC00938536