MMsINC Database Search


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MMsINC code: MMs01296033

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

ClC(Cl)(Cl)C(NC(Oc1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H14Cl3NO2/c1-11-7-9-12(10-8-11)14(16(17,18)19)20-15(21)22-13-5-3-2-4-6-13/h2-10,14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7242 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -6.22184	SlogP: 5.71032	Reactive groups: 0

Topological Properties
Globularity: 0.0769683	Sterimol/B1: 2.93679	Sterimol/B2: 3.11904	Sterimol/B3: 4.86909
Sterimol/B4: 5.96368	Sterimol/L: 17.1277

Surface and Volume Properties
Accessible surface: 566.483	Positive charged surface: 248.162	Negative charged surface: 318.321	Volume: 305.5
Hydrophobic surface: 392.844	Hydrophilic surface: 173.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.