NCID-ZINC05371799

MMsINC code: MMs02456200

• Type: Neutral
• Formula: C₂₇H₃₁NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)CCO
• InChI: InChI=1/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16+,17+,22-,27+/m1/s1

Potential Energy
Epot(MMFF94)=158.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.542 g/mol
• logS: -3.70002
• SlogP: 0.91777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573604
• Sterimol/B1: 2.3787
• Sterimol/B2: 4.89568
• Sterimol/B3: 5.72735
• Sterimol/B4: 9.25844
• Sterimol/L: 18.3555

Surface and Volume Properties

• Accessible surface: 769.9
• Positive charged surface: 564.279
• Negative charged surface: 205.62
• Volume: 467.75
• Hydrophobic surface: 459.121
• Hydrophilic surface: 310.779

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0