MMsINC Database Search


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MMsINC code: MMs00434736

Type: Neutral
Formula: C₁₆H₁₆Cl₅NO

SMILES:

ClC(Cl)(Cl)C(NC(=O)C1C(C)(C)C1C=C(Cl)Cl)c1ccccc1

InChI:

InChI=1/C16H16Cl5NO/c1-15(2)10(8-11(17)18)12(15)14(23)22-13(16(19,20)21)9-6-4-3-5-7-9/h3-8,10,12-13H,1-2H3,(H,22,23)/t10-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3968 kcal/mol

Physical Properties
Molecular Weight: 415.575 g/mol	logS: -6.99067	SlogP: 6.4296	Reactive groups: 0

Topological Properties
Globularity: 0.139522	Sterimol/B1: 2.37292	Sterimol/B2: 3.90627	Sterimol/B3: 4.16032
Sterimol/B4: 8.27392	Sterimol/L: 14.829

Surface and Volume Properties
Accessible surface: 581.214	Positive charged surface: 222.254	Negative charged surface: 358.96	Volume: 339.5
Hydrophobic surface: 438.143	Hydrophilic surface: 143.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.