IBS-ZINC02130223

MMsINC code: MMs01792605

• Type: Neutral
• Formula: C₃₃H₃₉NO₉
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NCc1ccc(cc1)C(O)=O
• InChI: InChI=1/C33H39NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h3-6,11,13,15,23-25,29,36,42H,7-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/t23-,24+,25+,29+,31-,32+,33-/m0/s1

Potential Energy
Epot(MMFF94)=175.822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.673 g/mol
• logS: -5.64132
• SlogP: 3.1697
• Reactive groups: 1

Topological Properties

• Globularity: 0.0318873
• Sterimol/B1: 2.45475
• Sterimol/B2: 3.87983
• Sterimol/B3: 6.07474
• Sterimol/B4: 6.13191
• Sterimol/L: 28.9767

Surface and Volume Properties

• Accessible surface: 903.937
• Positive charged surface: 577.003
• Negative charged surface: 326.934
• Volume: 549.75
• Hydrophobic surface: 562.342
• Hydrophilic surface: 341.595

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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