MMsINC Database Search


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MMsINC code: MMs03219170

Type: Neutral
Formula: C₉H₇Cl₃O₃

SMILES:

Clc1c(OC)c(OC(=O)C)cc(Cl)c1Cl

InChI:

InChI=1/C9H7Cl3O3/c1-4(13)15-6-3-5(10)7(11)8(12)9(6)14-2/h3H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9172 kcal/mol

Physical Properties
Molecular Weight: 269.511 g/mol	logS: -3.99165	SlogP: 3.5807	Reactive groups: 0

Topological Properties
Globularity: 0.0933648	Sterimol/B1: 3.03596	Sterimol/B2: 3.10824	Sterimol/B3: 4.69098
Sterimol/B4: 5.72456	Sterimol/L: 12.1183

Surface and Volume Properties
Accessible surface: 431.279	Positive charged surface: 183.05	Negative charged surface: 248.229	Volume: 206.25
Hydrophobic surface: 387.908	Hydrophilic surface: 43.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.