NCID-ZINC05437195

MMsINC code: MMs02461776

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₀
• SMILES: O1C(C)C(O)C(N(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H33NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12,16,18-19,24,32,34,36-37H,9-11H2,1-5H3/t12-,16+,18-,19-,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=203.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.58 g/mol
• logS: -4.24603
• SlogP: 1.72727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0705181
• Sterimol/B1: 2.09815
• Sterimol/B2: 5.57643
• Sterimol/B3: 7.07079
• Sterimol/B4: 7.153
• Sterimol/L: 18.7466

Surface and Volume Properties

• Accessible surface: 770.683
• Positive charged surface: 559.043
• Negative charged surface: 211.639
• Volume: 493.75
• Hydrophobic surface: 532.769
• Hydrophilic surface: 237.914

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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