LOPAC-ZINC04475163

MMsINC code: MMs02126313

• Type: Neutral
• Formula: C₂₉H₃₂O₁₃
• SMILES: O1C(OCC2OC(OC3C4C(C(c5c3cc3OCOc3c5)c3cc(OC)c(O)c(OC)c3)C(OC4)=O)C(O)CC12O)C
• InChI: InChI=1/C29H32O13/c1-12-36-10-22-29(33,42-12)8-17(30)28(40-22)41-26-15-7-19-18(38-11-39-19)6-14(15)23(24-16(26)9-37-27(24)32)13-4-20(34-2)25(31)21(5-13)35-3/h4-7,12,16-17,22-24,26,28,30-31,33H,8-11H2,1-3H3/t12-,16+,17-,22-,23-,24+,26-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=176.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.562 g/mol
• logS: -4.07806
• SlogP: 1.7833
• Reactive groups: 0

Topological Properties

• Globularity: 0.152462
• Sterimol/B1: 4.7857
• Sterimol/B2: 5.17123
• Sterimol/B3: 6.34518
• Sterimol/B4: 8.07683
• Sterimol/L: 20.2831

Surface and Volume Properties

• Accessible surface: 808.461
• Positive charged surface: 613.933
• Negative charged surface: 194.529
• Volume: 501.5
• Hydrophobic surface: 526.987
• Hydrophilic surface: 281.474

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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