NCID-ZINC05492500

MMsINC code: MMs02465986

• Type: Neutral
• Formula: C₂₇H₃₀O₁₂
• SMILES: O1C(CO)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1/C27H30O12/c1-32-15-5-11(6-16(33-2)24(15)34-3)19-13-7-17-25(37-10-36-17)23(14(13)4-12-9-35-26(31)20(12)19)39-27-22(30)21(29)18(8-28)38-27/h5-7,12,18-22,27-30H,4,8-10H2,1-3H3/t12-,18+,19-,20+,21-,22-,27-/m1/s1

Potential Energy
Epot(MMFF94)=228.052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.525 g/mol
• logS: -3.35727
• SlogP: 0.73607
• Reactive groups: 0

Topological Properties

• Globularity: 0.124043
• Sterimol/B1: 2.28049
• Sterimol/B2: 4.18065
• Sterimol/B3: 6.44375
• Sterimol/B4: 8.3598
• Sterimol/L: 18.2616

Surface and Volume Properties

• Accessible surface: 764.054
• Positive charged surface: 639.747
• Negative charged surface: 124.307
• Volume: 470
• Hydrophobic surface: 530.006
• Hydrophilic surface: 234.048

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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