NCID-ZINC05492715

MMsINC code: MMs02466147

• Type: Neutral
• Formula: C₂₇H₂₉NO₈
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)(C(=O)C)C
• InChI: InChI=1/C27H29NO8/c1-11-22(30)16(28)8-18(35-11)36-17-10-27(3,12(2)29)9-15-19(17)26(34)21-20(25(15)33)23(31)13-6-4-5-7-14(13)24(21)32/h4-7,11,16-18,22,30,33-34H,8-10,28H2,1-3H3/t11-,16-,17-,18+,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=149.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.528 g/mol
• logS: -4.14991
• SlogP: 2.39097
• Reactive groups: 0

Topological Properties

• Globularity: 0.109785
• Sterimol/B1: 2.22377
• Sterimol/B2: 3.71116
• Sterimol/B3: 6.71271
• Sterimol/B4: 9.32347
• Sterimol/L: 17.4452

Surface and Volume Properties

• Accessible surface: 711.952
• Positive charged surface: 462.268
• Negative charged surface: 249.684
• Volume: 444.625
• Hydrophobic surface: 448.452
• Hydrophilic surface: 263.5

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0