NCID-ZINC05104663

MMsINC code: MMs02441000

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

Potential Energy
Epot(MMFF94)=179.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.562 g/mol
• logS: -4.44767
• SlogP: 0.66757
• Reactive groups: 1

Topological Properties

• Globularity: 0.146081
• Sterimol/B1: 4.90604
• Sterimol/B2: 5.70121
• Sterimol/B3: 5.83096
• Sterimol/B4: 8.09712
• Sterimol/L: 18.1197

Surface and Volume Properties

• Accessible surface: 812.346
• Positive charged surface: 551.698
• Negative charged surface: 260.648
• Volume: 505.625
• Hydrophobic surface: 483.219
• Hydrophilic surface: 329.127

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0