PUBCHEM-ZINC04534231

MMsINC code: MMs03130955

• Type: Neutral
• Formula: C₁₉H₂₂BrClN₂O₉
• SMILES: Brc1ccc2[nH]cc(OC3(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C3)C(O)=O)c2c1Cl
• InChI: InChI=1/C19H22BrClN2O9/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30)/t10-,11+,15+,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=142.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.747 g/mol
• logS: -3.46466
• SlogP: 0.1121
• Reactive groups: 0

Topological Properties

• Globularity: 0.215432
• Sterimol/B1: 4.24704
• Sterimol/B2: 4.90062
• Sterimol/B3: 5.70426
• Sterimol/B4: 7.85353
• Sterimol/L: 16.5403

Surface and Volume Properties

• Accessible surface: 679.381
• Positive charged surface: 371.652
• Negative charged surface: 302.875
• Volume: 406.5
• Hydrophobic surface: 409.892
• Hydrophilic surface: 269.489

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0