MMsINC Database Search


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MMsINC code: MMs00693221

Type: Neutral
Formula: C₁₀H₉BrCl₃NO₂

SMILES:

Brc1ccc(cc1)C(NC(OC)=O)C(Cl)(Cl)Cl

InChI:

InChI=1/C10H9BrCl3NO2/c1-17-9(16)15-8(10(12,13)14)6-2-4-7(11)5-3-6/h2-5,8H,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7464 kcal/mol

Physical Properties
Molecular Weight: 361.45 g/mol	logS: -5.10598	SlogP: 4.7318	Reactive groups: 0

Topological Properties
Globularity: 0.123602	Sterimol/B1: 2.81587	Sterimol/B2: 2.82806	Sterimol/B3: 5.21653
Sterimol/B4: 6.01871	Sterimol/L: 14.4427

Surface and Volume Properties
Accessible surface: 483.443	Positive charged surface: 178.769	Negative charged surface: 304.674	Volume: 253.875
Hydrophobic surface: 298.8	Hydrophilic surface: 184.643

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.