MMsINC Database Search


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MMsINC code: MMs02257002

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(O)=O)c1cc(Cl)ccc1

InChI:

InChI=1/C14H9Cl3O3/c15-9-3-1-2-8(6-9)13(14(18)19)20-12-5-4-10(16)7-11(12)17/h1-7,13H,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6751 kcal/mol

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

Topological Properties
Globularity: 0.102619	Sterimol/B1: 2.15974	Sterimol/B2: 3.95261	Sterimol/B3: 5.31471
Sterimol/B4: 5.61564	Sterimol/L: 15.1113

Surface and Volume Properties
Accessible surface: 516.514	Positive charged surface: 171.09	Negative charged surface: 345.424	Volume: 266
Hydrophobic surface: 437.383	Hydrophilic surface: 79.131

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

MMs02257003
NCID-ZINC01604562