MMsINC Database Search


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MMsINC code: MMs02261496

Type: Neutral
Formula: C₂₀H₁₉Br₃O₄

SMILES:

Brc1c(-c2c(C)c(Br)c(cc2C)C)c(OC(=O)C)c(Br)c(C)c1OC(=O)C

InChI:

InChI=1/C20H19Br3O4/c1-8-7-9(2)16(21)10(3)14(8)15-18(23)19(26-12(5)24)11(4)17(22)20(15)27-13(6)25/h7H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.047 kcal/mol

Physical Properties
Molecular Weight: 563.08 g/mol	logS: -8.7448	SlogP: 6.72538	Reactive groups: 0

Topological Properties
Globularity: 0.206872	Sterimol/B1: 2.14225	Sterimol/B2: 4.14094	Sterimol/B3: 6.90597
Sterimol/B4: 7.75517	Sterimol/L: 14.9049

Surface and Volume Properties
Accessible surface: 638.571	Positive charged surface: 278.134	Negative charged surface: 360.437	Volume: 404.625
Hydrophobic surface: 597.932	Hydrophilic surface: 40.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.