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MMsINC code: MMs02265345

Type: Ionized
Formula: C₉H₈Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)C(O)C(N)C(=O)[O-]

InChI:

InChI=1/C9H9Cl2NO3/c10-5-2-1-4(3-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7923 kcal/mol

Physical Properties
Molecular Weight: 249.073 g/mol	logS: -2.57213	SlogP: 0.1995	Reactive groups: 0

Topological Properties
Globularity: 0.13603	Sterimol/B1: 2.29721	Sterimol/B2: 2.57649	Sterimol/B3: 4.1118
Sterimol/B4: 5.44097	Sterimol/L: 12.9251

Surface and Volume Properties
Accessible surface: 406.539	Positive charged surface: 157.647	Negative charged surface: 248.892	Volume: 197.625
Hydrophobic surface: 252.575	Hydrophilic surface: 153.964

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

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:

MMs02265344
NCID-ZINC01615736