IBS-ZINC02130305

MMsINC code: MMs01792635

• Type: Neutral
• Formula: C₂₈H₃₉NO₁₀
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NC(C(O)=O)CO
• InChI: InChI=1/C28H39NO10/c1-26-9-7-16(31)11-15(26)3-4-17-18-8-10-28(38,27(18,2)12-20(32)24(17)26)21(33)14-39-23(35)6-5-22(34)29-19(13-30)25(36)37/h11,17-20,24,30,32,38H,3-10,12-14H2,1-2H3,(H,29,34)(H,36,37)/t17-,18+,19+,20-,24+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=170.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.617 g/mol
• logS: -3.27519
• SlogP: 0.6744
• Reactive groups: 1

Topological Properties

• Globularity: 0.0501831
• Sterimol/B1: 2.28997
• Sterimol/B2: 3.06046
• Sterimol/B3: 5.41485
• Sterimol/B4: 7.90527
• Sterimol/L: 24.5762

Surface and Volume Properties

• Accessible surface: 820.209
• Positive charged surface: 563.877
• Negative charged surface: 256.332
• Volume: 497.75
• Hydrophobic surface: 471.607
• Hydrophilic surface: 348.602

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0