PUBCHEM-ZINC04534186

MMsINC code: MMs03130932

• Type: Neutral
• Formula: C₁₆H₁₈BrClN₂O₆
• SMILES: Brc1ccc2[nH]cc(OC3OC(CO)C(O)C(O)C3NC(=O)C)c2c1Cl
• InChI: InChI=1/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=100.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.685 g/mol
• logS: -3.29436
• SlogP: 0.9063
• Reactive groups: 0

Topological Properties

• Globularity: 0.128824
• Sterimol/B1: 2.51496
• Sterimol/B2: 2.73809
• Sterimol/B3: 5.29443
• Sterimol/B4: 9.2964
• Sterimol/L: 14.1045

Surface and Volume Properties

• Accessible surface: 606.124
• Positive charged surface: 334.266
• Negative charged surface: 267.202
• Volume: 342.125
• Hydrophobic surface: 408.681
• Hydrophilic surface: 197.443

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1