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MMsINC code: MMs02288712

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₄

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)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1235 kcal/mol

Physical Properties
Molecular Weight: 306.145 g/mol	logS: -3.72667	SlogP: 2.35	Reactive groups: 0

Topological Properties
Globularity: 0.0708967	Sterimol/B1: 2.44006	Sterimol/B2: 3.18093	Sterimol/B3: 4.84126
Sterimol/B4: 5.19848	Sterimol/L: 16.5731

Surface and Volume Properties
Accessible surface: 513.648	Positive charged surface: 235.437	Negative charged surface: 278.211	Volume: 257.375
Hydrophobic surface: 348.192	Hydrophilic surface: 165.456

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02288713
NCID-ZINC01648581