MMsINC Database Search


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MMsINC code: MMs00568428

Type: Ionized
Formula: C₁₆H₁₁Cl₃NO₃-

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CC(=O)[O-])c1cc(Cl)ccc1

InChI:

InChI=1/C16H12Cl3NO3/c17-10-3-1-2-9(6-10)14(8-15(21)22)20-16(23)12-5-4-11(18)7-13(12)19/h1-7,14H,8H2,(H,20,23)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7531 kcal/mol

Physical Properties
Molecular Weight: 371.627 g/mol	logS: -5.63999	SlogP: 3.3534	Reactive groups: 0

Topological Properties
Globularity: 0.119103	Sterimol/B1: 2.39283	Sterimol/B2: 3.44965	Sterimol/B3: 5.38004
Sterimol/B4: 7.57115	Sterimol/L: 15.3317

Surface and Volume Properties
Accessible surface: 565.311	Positive charged surface: 187.266	Negative charged surface: 378.045	Volume: 307.75
Hydrophobic surface: 446.101	Hydrophilic surface: 119.21

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:

MMs00568427
CHEMBLOCK-ZINC04685900