MMsINC Database Search


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MMsINC code: MMs02258650

Type: Neutral
Formula: C₁₅H₁₇Cl₅N₂O₂

SMILES:

ClC(Cl)(Cl)C(=O)NC(Cc1ccccc1)C(=O)N(CCCl)CCCl

InChI:

InChI=1/C15H17Cl5N2O2/c16-6-8-22(9-7-17)13(23)12(21-14(24)15(18,19)20)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.556 kcal/mol

Physical Properties
Molecular Weight: 434.578 g/mol	logS: -5.59738	SlogP: 3.81017	Reactive groups: 1

Topological Properties
Globularity: 0.0991681	Sterimol/B1: 2.90206	Sterimol/B2: 3.98585	Sterimol/B3: 4.46971
Sterimol/B4: 8.53495	Sterimol/L: 15.2397

Surface and Volume Properties
Accessible surface: 601.767	Positive charged surface: 212.137	Negative charged surface: 389.63	Volume: 353.125
Hydrophobic surface: 275.817	Hydrophilic surface: 325.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.