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MMsINC code: MMs00473863

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h2-10,16H,1H3,(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7854 kcal/mol

Physical Properties
Molecular Weight: 341.774 g/mol	logS: -4.62632	SlogP: 2.5074	Reactive groups: 0

Topological Properties
Globularity: 0.126593	Sterimol/B1: 1.97152	Sterimol/B2: 4.27039	Sterimol/B3: 4.95798
Sterimol/B4: 7.05379	Sterimol/L: 15.5341

Surface and Volume Properties
Accessible surface: 574.201	Positive charged surface: 267.964	Negative charged surface: 300.906	Volume: 308.875
Hydrophobic surface: 461.025	Hydrophilic surface: 113.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00473862
AURORAFEINCHEMIE-ZINC05324980