MMsINC Database Search


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MMsINC code: MMs02996860

Type: Neutral
Formula: C₁₆H₁₁Cl₃O₄

SMILES:

ClC(Cl)(Cl)C(c1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H11Cl3O4/c17-16(18,19)13(9-1-5-11(6-2-9)14(20)21)10-3-7-12(8-4-10)15(22)23/h1-8,13H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.907 kcal/mol

Physical Properties
Molecular Weight: 373.619 g/mol	logS: -5.40893	SlogP: 5.005	Reactive groups: 0

Topological Properties
Globularity: 0.128109	Sterimol/B1: 3.16752	Sterimol/B2: 4.30221	Sterimol/B3: 4.46533
Sterimol/B4: 5.91636	Sterimol/L: 14.9596

Surface and Volume Properties
Accessible surface: 533.545	Positive charged surface: 223.589	Negative charged surface: 309.956	Volume: 296.375
Hydrophobic surface: 203.442	Hydrophilic surface: 330.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02996861
PUBCHEM-ZINC03122337