MMsINC Database Search


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MMsINC code: MMs03539341

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C14H9Cl3O3/c15-8-1-4-10(5-2-8)20-13(14(18)19)11-6-3-9(16)7-12(11)17/h1-7,13H,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2023 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.40187	SlogP: 4.947	Reactive groups: 0

Topological Properties
Globularity: 0.087702	Sterimol/B1: 2.45519	Sterimol/B2: 3.70254	Sterimol/B3: 3.84312
Sterimol/B4: 6.00159	Sterimol/L: 16.2668

Surface and Volume Properties
Accessible surface: 514.432	Positive charged surface: 175.405	Negative charged surface: 339.027	Volume: 265.5
Hydrophobic surface: 440.208	Hydrophilic surface: 74.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03539342
PUBCHEM-ZINC06093134