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MMsINC code: MMs02288715

Type: Ionized
Formula: C₁₂H₁₂Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C12H13Cl2NO4/c1-6(12(17)18)15-11(16)7(2)19-10-4-3-8(13)5-9(10)14/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3454 kcal/mol

Physical Properties
Molecular Weight: 305.137 g/mol	logS: -3.98712	SlogP: 1.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0776508	Sterimol/B1: 3.52235	Sterimol/B2: 3.95534	Sterimol/B3: 4.30382
Sterimol/B4: 4.80419	Sterimol/L: 16.1414

Surface and Volume Properties
Accessible surface: 513.908	Positive charged surface: 212.789	Negative charged surface: 301.118	Volume: 254.75
Hydrophobic surface: 356.981	Hydrophilic surface: 156.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02288714
NCID-ZINC01648582