MMsINC Database Search


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MMsINC code: MMs02550844

Type: Neutral
Formula: C₁₃H₉Cl₃O

SMILES:

Clc1cc(ccc1Cl)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C13H9Cl3O/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7,13,17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3714 kcal/mol

Physical Properties
Molecular Weight: 287.573 g/mol	logS: -5.12667	SlogP: 4.824	Reactive groups: 0

Topological Properties
Globularity: 0.185925	Sterimol/B1: 2.46772	Sterimol/B2: 3.99016	Sterimol/B3: 4.23738
Sterimol/B4: 5.98099	Sterimol/L: 13.8983

Surface and Volume Properties
Accessible surface: 460.966	Positive charged surface: 147.126	Negative charged surface: 313.839	Volume: 239.25
Hydrophobic surface: 422.117	Hydrophilic surface: 38.849

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

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Ions/Tautomers related molecules: no related molecules available.