NCID-ZINC05412541

MMsINC code: MMs02460650

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NC)C
• InChI: InChI=1/C28H34N2O9/c1-11-23(31)15(29)8-18(38-11)39-17-10-28(36,12(2)30-3)9-14-20(17)27(35)22-21(25(14)33)24(32)13-6-5-7-16(37-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,30-31,33,35-36H,8-10,29H2,1-4H3/t11-,12+,15+,17+,18-,23-,28-/m0/s1

Potential Energy
Epot(MMFF94)=171.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.585 g/mol
• logS: -3.79494
• SlogP: 1.14327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560537
• Sterimol/B1: 2.24653
• Sterimol/B2: 4.40394
• Sterimol/B3: 5.51544
• Sterimol/B4: 11.0904
• Sterimol/L: 17.0513

Surface and Volume Properties

• Accessible surface: 790.347
• Positive charged surface: 594.408
• Negative charged surface: 195.939
• Volume: 488
• Hydrophobic surface: 499.163
• Hydrophilic surface: 291.184

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0