MMsINC Database Search


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MMsINC code: MMs00751865

Type: Neutral
Formula: C₁₆H₁₄BrCl₂NO

SMILES:

Brc1cc(C(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)cc1

InChI:

InChI=1/C16H14BrCl2NO/c1-9(2)13-7-10(17)3-6-15(13)20-16(21)12-5-4-11(18)8-14(12)19/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3317 kcal/mol

Physical Properties
Molecular Weight: 387.104 g/mol	logS: -7.10475	SlogP: 6.1316	Reactive groups: 0

Topological Properties
Globularity: 0.0587451	Sterimol/B1: 2.42188	Sterimol/B2: 2.5617	Sterimol/B3: 4.80403
Sterimol/B4: 7.49157	Sterimol/L: 16.2754

Surface and Volume Properties
Accessible surface: 562.149	Positive charged surface: 211.425	Negative charged surface: 350.724	Volume: 306.5
Hydrophobic surface: 502.899	Hydrophilic surface: 59.25

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.