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MMsINC code: MMs00793249

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H15ClN2O4/c19-13-4-6-15(7-5-13)21-10-12(9-16(21)22)17(23)20-14-3-1-2-11(8-14)18(24)25/h1-8,12H,9-10H2,(H,20,23)(H,24,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0091 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -4.22879	SlogP: 1.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0187218	Sterimol/B1: 2.53523	Sterimol/B2: 3.07628	Sterimol/B3: 3.45205
Sterimol/B4: 6.3745	Sterimol/L: 19.2306

Surface and Volume Properties
Accessible surface: 585.476	Positive charged surface: 268.928	Negative charged surface: 316.549	Volume: 312.875
Hydrophobic surface: 421.51	Hydrophilic surface: 163.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00793248
CHEMBRIDGE-ZINC04821068