NCID-ZINC05464468

MMsINC code: MMs02464704

• Type: Neutral
• Formula: C₃₄H₃₆O₉
• SMILES: O1C2C3C4C(OC(=O)c5ccccc5)(C(OC(=O)c5ccccc5)C(C)C3(O)C3C=C(C)C(=O)C3(O)CC12CO)C4(C)C
• InChI: InChI=1/C34H36O9/c1-18-15-22-32(39,25(18)36)16-31(17-35)27(42-31)23-24-30(3,4)34(24,43-29(38)21-13-9-6-10-14-21)26(19(2)33(22,23)40)41-28(37)20-11-7-5-8-12-20/h5-15,19,22-24,26-27,35,39-40H,16-17H2,1-4H3/t19-,22+,23-,24+,26-,27+,31-,32-,33+,34+/m0/s1

Potential Energy
Epot(MMFF94)=328.725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.653 g/mol
• logS: -6.19578
• SlogP: 2.8707
• Reactive groups: 1

Topological Properties

• Globularity: 0.187512
• Sterimol/B1: 3.29837
• Sterimol/B2: 3.91073
• Sterimol/B3: 6.53643
• Sterimol/B4: 7.28959
• Sterimol/L: 16.4256

Surface and Volume Properties

• Accessible surface: 774.577
• Positive charged surface: 454.617
• Negative charged surface: 319.961
• Volume: 540.5
• Hydrophobic surface: 599.764
• Hydrophilic surface: 174.813

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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