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MMsINC code: MMs00774265

Type: Ionized
Formula: C₁₇H₁₄Cl₂NO₄-

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])C)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-9-7-11(18)4-6-15(9)24-10(2)16(21)20-14-8-12(19)3-5-13(14)17(22)23/h3-8,10H,1-2H3,(H,20,21)(H,22,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6506 kcal/mol

Physical Properties
Molecular Weight: 367.208 g/mol	logS: -5.6178	SlogP: 3.07132	Reactive groups: 0

Topological Properties
Globularity: 0.0474417	Sterimol/B1: 3.10857	Sterimol/B2: 3.48701	Sterimol/B3: 4.03402
Sterimol/B4: 7.41709	Sterimol/L: 17.4699

Surface and Volume Properties
Accessible surface: 587.37	Positive charged surface: 243.464	Negative charged surface: 343.906	Volume: 315.625
Hydrophobic surface: 467.891	Hydrophilic surface: 119.479

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:

MMs00774264
CHEMBRIDGE-ZINC04649194