CHEMSTAR-ZINC04042846

MMsINC code: MMs01088914

• Type: Neutral
• Formula: C₁₉H₂₇NO₁₂
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C19H27NO12/c21-5-9-11(23)12(24)15(27)19(31-9)32-16-10(6-22)30-17(14(26)13(16)25)20-8-3-1-7(2-4-8)18(28)29/h1-4,9-17,19-27H,5-6H2,(H,28,29)/t9-,10+,11-,12+,13+,14+,15-,16+,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=170.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.42 g/mol
• logS: -0.22002
• SlogP: -3.5792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989436
• Sterimol/B1: 3.8526
• Sterimol/B2: 4.59983
• Sterimol/B3: 4.68753
• Sterimol/B4: 5.3148
• Sterimol/L: 18.269

Surface and Volume Properties

• Accessible surface: 687.091
• Positive charged surface: 477.789
• Negative charged surface: 209.302
• Volume: 386.125
• Hydrophobic surface: 293.103
• Hydrophilic surface: 393.988

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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