NCID-ZINC05439933

MMsINC code: MMs02463076

• Type: Neutral
• Formula: C₂₅H₂₇NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C25H27NO9/c1-9-21(28)13(26)8-16(34-9)35-15-7-10(27)6-12-18(15)25(32)20-19(23(12)30)22(29)11-4-3-5-14(33-2)17(11)24(20)31/h3-5,9-10,13,15-16,21,27-28,30,32H,6-8,26H2,1-2H3/t9-,10-,13+,15-,16-,21+/m0/s1

Potential Energy
Epot(MMFF94)=150.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.489 g/mol
• logS: -3.70079
• SlogP: 1.16517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381078
• Sterimol/B1: 2.03968
• Sterimol/B2: 5.22632
• Sterimol/B3: 5.98587
• Sterimol/B4: 7.60951
• Sterimol/L: 18.8086

Surface and Volume Properties

• Accessible surface: 710.608
• Positive charged surface: 522.191
• Negative charged surface: 188.417
• Volume: 426.25
• Hydrophobic surface: 429.732
• Hydrophilic surface: 280.876

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 0