NCID-ZINC04990493

MMsINC code: MMs02424593

• 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)=168.595 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: 0.301941
• Sterimol/B1: 5.61737
• Sterimol/B2: 5.89646
• Sterimol/B3: 5.96197
• Sterimol/B4: 6.97935
• Sterimol/L: 17.1868

Surface and Volume Properties

• Accessible surface: 869.742
• Positive charged surface: 529.058
• Negative charged surface: 340.685
• Volume: 555
• Hydrophobic surface: 760.187
• Hydrophilic surface: 109.555

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