MMsINC Database Search


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MMsINC code: MMs02347942

Type: Neutral
Formula: C₈H₉Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C(O)Nc1nccc(c1)C

InChI:

InChI=1/C8H9Cl3N2O/c1-5-2-3-12-6(4-5)13-7(14)8(9,10)11/h2-4,7,14H,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5291 kcal/mol

Physical Properties
Molecular Weight: 255.532 g/mol	logS: -2.79433	SlogP: 2.91042	Reactive groups: 0

Topological Properties
Globularity: 0.0871252	Sterimol/B1: 2.26345	Sterimol/B2: 3.34476	Sterimol/B3: 4.24717
Sterimol/B4: 6.1142	Sterimol/L: 11.7531

Surface and Volume Properties
Accessible surface: 420.84	Positive charged surface: 171.634	Negative charged surface: 249.206	Volume: 203.875
Hydrophobic surface: 186.944	Hydrophilic surface: 233.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.