MMsINC Database Search


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MMsINC code: MMs02318570

Type: Neutral
Formula: C₉H₇Cl₃O₂

SMILES:

Clc1ccccc1C(Cl)C(Cl)C(O)=O

InChI:

InChI=1/C9H7Cl3O2/c10-6-4-2-1-3-5(6)7(11)8(12)9(13)14/h1-4,7-8H,(H,13,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3087 kcal/mol

Physical Properties
Molecular Weight: 253.512 g/mol	logS: -3.61913	SlogP: 3.8273	Reactive groups: 1

Topological Properties
Globularity: 0.0803927	Sterimol/B1: 2.42197	Sterimol/B2: 3.17413	Sterimol/B3: 3.74635
Sterimol/B4: 5.94966	Sterimol/L: 12.0922

Surface and Volume Properties
Accessible surface: 391.375	Positive charged surface: 134.665	Negative charged surface: 256.71	Volume: 194.625
Hydrophobic surface: 210.518	Hydrophilic surface: 180.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02318571
NCID-ZINC01685376