MMsINC Database Search


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MMsINC code: MMs02366962

Type: Neutral
Formula: C₁₃H₉Cl₃O₂

SMILES:

Clc1cc(cc(Cl)c1O)Cc1cc(Cl)ccc1O

InChI:

InChI=1/C13H9Cl3O2/c14-9-1-2-12(17)8(6-9)3-7-4-10(15)13(18)11(16)5-7/h1-2,4-6,17-18H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4137 kcal/mol

Physical Properties
Molecular Weight: 303.572 g/mol	logS: -4.66678	SlogP: 4.64877	Reactive groups: 0

Topological Properties
Globularity: 0.135783	Sterimol/B1: 2.17754	Sterimol/B2: 4.62233	Sterimol/B3: 4.76149
Sterimol/B4: 4.87648	Sterimol/L: 12.6037

Surface and Volume Properties
Accessible surface: 477.171	Positive charged surface: 176.134	Negative charged surface: 301.037	Volume: 246.375
Hydrophobic surface: 406.323	Hydrophilic surface: 70.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.