NCID-ZINC05385089

MMsINC code: MMs02457063

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CC
• InChI: InChI=1/C28H31NO10/c1-4-17(30)28(36)9-13-20(16(10-28)39-18-8-14(29)23(31)11(2)38-18)27(35)22-21(25(13)33)24(32)12-6-5-7-15(37-3)19(12)26(22)34/h5-7,11,14,16,18,23,31,33,35-36H,4,8-10,29H2,1-3H3/t11-,14-,16-,18+,23+,28-/m0/s1

Potential Energy
Epot(MMFF94)=171.166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.553 g/mol
• logS: -4.24127
• SlogP: 1.51447
• Reactive groups: 1

Topological Properties

• Globularity: 0.131861
• Sterimol/B1: 1.97601
• Sterimol/B2: 3.11052
• Sterimol/B3: 7.24198
• Sterimol/B4: 9.87847
• Sterimol/L: 16.7056

Surface and Volume Properties

• Accessible surface: 768.856
• Positive charged surface: 548.211
• Negative charged surface: 220.645
• Volume: 476.625
• Hydrophobic surface: 481.815
• Hydrophilic surface: 287.041

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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