MMsINC Database Search


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MMsINC code: MMs01298921

Type: Neutral
Formula: C₈H₈Cl₃NO

SMILES:

Clc1cc(N)ccc1C(O)C(Cl)Cl

InChI:

InChI=1/C8H8Cl3NO/c9-6-3-4(12)1-2-5(6)7(13)8(10)11/h1-3,7-8,13H,12H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0054 kcal/mol

Physical Properties
Molecular Weight: 240.517 g/mol	logS: -3.02236	SlogP: 3.2747	Reactive groups: 0

Topological Properties
Globularity: 0.08184	Sterimol/B1: 2.43958	Sterimol/B2: 2.90904	Sterimol/B3: 3.89285
Sterimol/B4: 6.02422	Sterimol/L: 12.0715

Surface and Volume Properties
Accessible surface: 384.832	Positive charged surface: 141.238	Negative charged surface: 243.594	Volume: 188.25
Hydrophobic surface: 173.271	Hydrophilic surface: 211.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.