MMsINC Database Search


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MMsINC code: MMs00454314

Type: Neutral
Formula: C₁₁H₈Cl₃NO

SMILES:

ClC=1c2c(N(C)C(=O)C=1C(Cl)Cl)cccc2

InChI:

InChI=1/C11H8Cl3NO/c1-15-7-5-3-2-4-6(7)9(12)8(10(13)14)11(15)16/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8493 kcal/mol

Physical Properties
Molecular Weight: 276.55 g/mol	logS: -4.36091	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0435348	Sterimol/B1: 2.027	Sterimol/B2: 3.51206	Sterimol/B3: 3.51961
Sterimol/B4: 7.8834	Sterimol/L: 11.8191

Surface and Volume Properties
Accessible surface: 420.071	Positive charged surface: 165.707	Negative charged surface: 254.364	Volume: 220.25
Hydrophobic surface: 275.875	Hydrophilic surface: 144.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.