MMsINC Database Search


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MMsINC code: MMs02758843

Type: Neutral
Formula: C₁₄H₇Cl₃O₂

SMILES:

ClC(Cl)(Cl)C=1Oc2c(ccc3c2cccc3)C(=O)C=1

InChI:

InChI=1/C14H7Cl3O2/c15-14(16,17)12-7-11(18)10-6-5-8-3-1-2-4-9(8)13(10)19-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6031 kcal/mol

Physical Properties
Molecular Weight: 313.567 g/mol	logS: -7.06623	SlogP: 5.0889	Reactive groups: 1

Topological Properties
Globularity: 0.0208832	Sterimol/B1: 2.89217	Sterimol/B2: 3.74606	Sterimol/B3: 3.95356
Sterimol/B4: 6.0311	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 469.012	Positive charged surface: 138.528	Negative charged surface: 319.413	Volume: 247.75
Hydrophobic surface: 260.538	Hydrophilic surface: 208.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.