NCID-ZINC05439927

MMsINC code: MMs02463072

• 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)=150.592 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: 0.0444497
• Sterimol/B1: 2.05695
• Sterimol/B2: 5.40509
• Sterimol/B3: 5.79876
• Sterimol/B4: 7.72004
• Sterimol/L: 17.8731

Surface and Volume Properties

• Accessible surface: 721.189
• Positive charged surface: 529.513
• Negative charged surface: 191.676
• Volume: 423.125
• Hydrophobic surface: 433.534
• Hydrophilic surface: 287.655

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