MMsINC Database Search


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MMsINC code: MMs00645353

Type: Neutral
Formula: C₁₂H₁₃Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C12H13Cl3N2O2/c1-2-4-10(18)16-8-5-3-6-9(7-8)17-11(19)12(13,14)15/h3,5-7H,2,4H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5164 kcal/mol

Physical Properties
Molecular Weight: 323.607 g/mol	logS: -4.92117	SlogP: 4.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0247171	Sterimol/B1: 3.04829	Sterimol/B2: 3.66976	Sterimol/B3: 4.02635
Sterimol/B4: 5.40372	Sterimol/L: 17.8217

Surface and Volume Properties
Accessible surface: 540.482	Positive charged surface: 239.216	Negative charged surface: 301.266	Volume: 270.25
Hydrophobic surface: 267.009	Hydrophilic surface: 273.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.