MMsINC Database Search


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MMsINC code: MMs00057917

Type: Neutral
Formula: C₁₅H₉Cl₃O₂

SMILES:

Clc1cc(Cl)cc(\C=C\C(=O)c2ccccc2Cl)c1O

InChI:

InChI=1/C15H9Cl3O2/c16-10-7-9(15(20)13(18)8-10)5-6-14(19)11-3-1-2-4-12(11)17/h1-8,20H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7207 kcal/mol

Physical Properties
Molecular Weight: 327.594 g/mol	logS: -5.80443	SlogP: 5.2485	Reactive groups: 1

Topological Properties
Globularity: 0.00161611	Sterimol/B1: 2.097	Sterimol/B2: 2.23637	Sterimol/B3: 3.98887
Sterimol/B4: 6.55228	Sterimol/L: 15.8002

Surface and Volume Properties
Accessible surface: 520.768	Positive charged surface: 171.506	Negative charged surface: 349.262	Volume: 268.875
Hydrophobic surface: 456.51	Hydrophilic surface: 64.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.