NCID-ZINC05493100

MMsINC code: MMs02466538

• Type: Neutral
• Formula: C₂₇H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H29NO9/c1-10(29)12-7-14-20(17(8-12)37-18-9-15(28)23(30)11(2)36-18)27(34)22-21(25(14)32)24(31)13-5-4-6-16(35-3)19(13)26(22)33/h4-6,11-12,15,17-18,23,30,32,34H,7-9,28H2,1-3H3/t11-,12-,15-,17+,18+,23+/m1/s1

Potential Energy
Epot(MMFF94)=151.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.527 g/mol
• logS: -3.99852
• SlogP: 2.00947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556391
• Sterimol/B1: 2.3594
• Sterimol/B2: 5.10671
• Sterimol/B3: 5.64617
• Sterimol/B4: 8.20977
• Sterimol/L: 18.3787

Surface and Volume Properties

• Accessible surface: 755.331
• Positive charged surface: 529.074
• Negative charged surface: 226.257
• Volume: 452.75
• Hydrophobic surface: 492.942
• Hydrophilic surface: 262.389

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0