MMsINC Database Search


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MMsINC code: MMs03410999

Type: Neutral
Formula: C₁₃H₈Br₂ClNO₂

SMILES:

Brc1cc(Cl)cc(C(=O)Nc2ccc(Br)cc2)c1O

InChI:

InChI=1/C13H8Br2ClNO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(16)6-11(15)12(10)18/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3975 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.90799	SlogP: 4.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0245496	Sterimol/B1: 2.11255	Sterimol/B2: 3.2228	Sterimol/B3: 3.53007
Sterimol/B4: 6.00579	Sterimol/L: 16.1591

Surface and Volume Properties
Accessible surface: 526.089	Positive charged surface: 162.966	Negative charged surface: 363.124	Volume: 275.625
Hydrophobic surface: 460.695	Hydrophilic surface: 65.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.