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MMsINC code: MMs02225694

Type: Ionized
Formula: C₁₇H₁₃Cl₂O₄-

SMILES:

Clc1cc(ccc1Cl)C(=O)c1ccc(OC(C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C17H14Cl2O4/c1-17(2,16(21)22)23-12-6-3-10(4-7-12)15(20)11-5-8-13(18)14(19)9-11/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9518 kcal/mol

Physical Properties
Molecular Weight: 352.193 g/mol	logS: -5.88736	SlogP: 3.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0620353	Sterimol/B1: 2.08911	Sterimol/B2: 4.47445	Sterimol/B3: 4.73641
Sterimol/B4: 5.06191	Sterimol/L: 17.0194

Surface and Volume Properties
Accessible surface: 566.004	Positive charged surface: 230.29	Negative charged surface: 335.714	Volume: 305.125
Hydrophobic surface: 430.326	Hydrophilic surface: 135.678

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

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:

MMs02225693
NCID-ZINC01563964