NCID-ZINC04990491

MMsINC code: MMs02424591

• Type: Neutral
• Formula: C₃₃H₃₅NO₉
• SMILES: O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C
• InChI: InChI=1/C33H35NO9/c1-21(35)34-29-31(41-23(3)37)30(40-22(2)36)28(43-32(29)42-24(4)38)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20H2,1-4H3,(H,34,35)/t28-,29-,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=169.561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.641 g/mol
• logS: -6.63561
• SlogP: 3.9627
• Reactive groups: 0

Topological Properties

• Globularity: 0.213657
• Sterimol/B1: 4.59815
• Sterimol/B2: 5.25623
• Sterimol/B3: 6.66879
• Sterimol/B4: 8.45051
• Sterimol/L: 17.5081

Surface and Volume Properties

• Accessible surface: 873.661
• Positive charged surface: 529.094
• Negative charged surface: 344.567
• Volume: 549.875
• Hydrophobic surface: 762.948
• Hydrophilic surface: 110.713

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0