MMsINC Database Search


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MMsINC code: MMs00621715

Type: Neutral
Formula: C₉H₈Cl₃NO₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C9H8Cl3NO2/c1-15-7-4-2-6(3-5-7)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7733 kcal/mol

Physical Properties
Molecular Weight: 268.527 g/mol	logS: -4.04511	SlogP: 3.4238	Reactive groups: 0

Topological Properties
Globularity: 0.0337594	Sterimol/B1: 2.84186	Sterimol/B2: 3.65069	Sterimol/B3: 3.81559
Sterimol/B4: 4.1762	Sterimol/L: 14.231

Surface and Volume Properties
Accessible surface: 439.087	Positive charged surface: 174.857	Negative charged surface: 264.23	Volume: 210.25
Hydrophobic surface: 221.529	Hydrophilic surface: 217.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.