MMsINC Database Search


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MMsINC code: MMs02661306

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(OC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H11Cl3O2/c16-15(17,18)13(11-7-3-1-4-8-11)20-14(19)12-9-5-2-6-10-12/h1-10,13H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6309 kcal/mol

Physical Properties
Molecular Weight: 329.61 g/mol	logS: -5.94227	SlogP: 5.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0797664	Sterimol/B1: 2.66129	Sterimol/B2: 2.87663	Sterimol/B3: 5.36164
Sterimol/B4: 6.55452	Sterimol/L: 14.1176

Surface and Volume Properties
Accessible surface: 507.109	Positive charged surface: 193.486	Negative charged surface: 313.623	Volume: 274.875
Hydrophobic surface: 345.845	Hydrophilic surface: 161.264

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

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Ions/Tautomers related molecules: no related molecules available.