NCID-ZINC05493101

MMsINC code: MMs02466540

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=159.323 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: 0.0665043
• Sterimol/B1: 2.38328
• Sterimol/B2: 3.70973
• Sterimol/B3: 6.17331
• Sterimol/B4: 9.71913
• Sterimol/L: 18.1028

Surface and Volume Properties

• Accessible surface: 759.881
• Positive charged surface: 537.188
• Negative charged surface: 222.694
• Volume: 453.25
• Hydrophobic surface: 488.594
• Hydrophilic surface: 271.287

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