NCID-ZINC05520110

MMsINC code: MMs02470274

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₂
• SMILES: O1C(C)C(O)C(NCC(O)=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H31NO12/c1-11-24(34)15(30-10-18(32)33)7-19(41-11)42-17-9-29(39,12(2)31)8-14-21(17)28(38)23-22(26(14)36)25(35)13-5-4-6-16(40-3)20(13)27(23)37/h4-6,11,15,17,19,24,30,34,36,38-39H,7-10H2,1-3H3,(H,32,33)/t11-,15+,17-,19-,24-,29-/m0/s1

Potential Energy
Epot(MMFF94)=196.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.562 g/mol
• logS: -4.11092
• SlogP: 0.83987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680058
• Sterimol/B1: 2.46559
• Sterimol/B2: 5.2469
• Sterimol/B3: 7.00445
• Sterimol/B4: 9.20918
• Sterimol/L: 17.8292

Surface and Volume Properties

• Accessible surface: 816.655
• Positive charged surface: 552.5
• Negative charged surface: 264.154
• Volume: 502.75
• Hydrophobic surface: 468.89
• Hydrophilic surface: 347.765

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0