MMsINC Database Search


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MMsINC code: MMs02264139

Type: Neutral
Formula: C₁₁H₆Cl₃NO

SMILES:

ClC(=C(Cl)Cl)C1=Cc2c(NC1=O)cccc2

InChI:

InChI=1/C11H6Cl3NO/c12-9(10(13)14)7-5-6-3-1-2-4-8(6)15-11(7)16/h1-5H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3602 kcal/mol

Physical Properties
Molecular Weight: 274.534 g/mol	logS: -5.2135	SlogP: 4.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0483083	Sterimol/B1: 2.76343	Sterimol/B2: 3.56362	Sterimol/B3: 4.06426
Sterimol/B4: 5.60547	Sterimol/L: 13.3124

Surface and Volume Properties
Accessible surface: 425.895	Positive charged surface: 145.281	Negative charged surface: 280.614	Volume: 214.625
Hydrophobic surface: 356.034	Hydrophilic surface: 69.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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.