MMsINC Database Search


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MMsINC code: MMs02998832

Type: Neutral
Formula: C₂₀H₁₁Br₂Cl₂NO₃

SMILES:

Brc1cc(Br)cc(C(=O)Nc2cc(C(=O)c3ccc(Cl)cc3)c(Cl)cc2)c1O

InChI:

InChI=1/C20H11Br2Cl2NO3/c21-11-7-15(19(27)16(22)8-11)20(28)25-13-5-6-17(24)14(9-13)18(26)10-1-3-12(23)4-2-10/h1-9,27H,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.116 kcal/mol

Physical Properties
Molecular Weight: 544.026 g/mol	logS: -8.71509	SlogP: 6.7073	Reactive groups: 0

Topological Properties
Globularity: 0.0855198	Sterimol/B1: 3.43181	Sterimol/B2: 3.85407	Sterimol/B3: 5.26667
Sterimol/B4: 7.09869	Sterimol/L: 18.0894

Surface and Volume Properties
Accessible surface: 689.969	Positive charged surface: 212.753	Negative charged surface: 477.217	Volume: 389
Hydrophobic surface: 592.193	Hydrophilic surface: 97.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.