MMsINC Database Search


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MMsINC code: MMs03877397

Type: Ionized
Formula: C₁₅H₉Cl₂O₄-

SMILES:

Clc1cc(cc(Cl)c1OC(=O)C)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10Cl2O4/c1-8(18)21-14-12(16)6-11(7-13(14)17)9-2-4-10(5-3-9)15(19)20/h2-7H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7498 kcal/mol

Physical Properties
Molecular Weight: 324.139 g/mol	logS: -5.86321	SlogP: 2.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0396582	Sterimol/B1: 2.93229	Sterimol/B2: 3.97918	Sterimol/B3: 4.15741
Sterimol/B4: 4.79812	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 523.954	Positive charged surface: 189.638	Negative charged surface: 330.968	Volume: 269.125
Hydrophobic surface: 397.117	Hydrophilic surface: 126.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03877396
PUBCHEM-ZINC06857094