MICROSOURCE-ZINC03977875

MMsINC code: MMs02188469

• Type: Neutral
• Formula: C₂₉H₃₂O₁₃
• SMILES: O1C2C(OC(OC2)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15-,20+,21+,22-,24+,25+,26+,27+,29+/m0/s1

Potential Energy
Epot(MMFF94)=229.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.562 g/mol
• logS: -3.82033
• SlogP: 1.4341
• Reactive groups: 0

Topological Properties

• Globularity: 0.188087
• Sterimol/B1: 3.82576
• Sterimol/B2: 6.07698
• Sterimol/B3: 6.63761
• Sterimol/B4: 6.86162
• Sterimol/L: 17.3789

Surface and Volume Properties

• Accessible surface: 751.184
• Positive charged surface: 569.274
• Negative charged surface: 181.91
• Volume: 495.75
• Hydrophobic surface: 460.309
• Hydrophilic surface: 290.875

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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