MMsINC Database Search


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MMsINC code: MMs01082697

Type: Neutral
Formula: C₁₉H₁₀BrCl₄NO₃

SMILES:

Brc1cc(C(=O)Nc2ccc(Oc3cc(Cl)c(Cl)cc3Cl)cc2)c(O)c(Cl)c1

InChI:

InChI=1/C19H10BrCl4NO3/c20-9-5-12(18(26)16(24)6-9)19(27)25-10-1-3-11(4-2-10)28-17-8-14(22)13(21)7-15(17)23/h1-8,26H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.512 kcal/mol

Physical Properties
Molecular Weight: 522.009 g/mol	logS: -8.80318	SlogP: 7.8129	Reactive groups: 0

Topological Properties
Globularity: 0.0658341	Sterimol/B1: 3.38742	Sterimol/B2: 4.43077	Sterimol/B3: 4.46902
Sterimol/B4: 6.31843	Sterimol/L: 18.9653

Surface and Volume Properties
Accessible surface: 693.958	Positive charged surface: 210.938	Negative charged surface: 483.02	Volume: 378.75
Hydrophobic surface: 626.159	Hydrophilic surface: 67.799

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.