MMsINC Database Search


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MMsINC code: MMs01085158

Type: Neutral
Formula: C₉H₆Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C9H6Cl3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-4H,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7022 kcal/mol

Physical Properties
Molecular Weight: 282.51 g/mol	logS: -3.96413	SlogP: 3.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0470993	Sterimol/B1: 2.93787	Sterimol/B2: 3.44163	Sterimol/B3: 3.71929
Sterimol/B4: 6.39911	Sterimol/L: 12.0071

Surface and Volume Properties
Accessible surface: 427.393	Positive charged surface: 141.609	Negative charged surface: 285.784	Volume: 209.625
Hydrophobic surface: 150.648	Hydrophilic surface: 276.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01085159
CHEMSTAR-ZINC03163568