IBS-ZINC02130306

MMsINC code: MMs01792638

• Type: Ionized
• Formula: C₂₈H₃₈NO₁₀-
• 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)/p-1/t17-,18+,19-,20-,24+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=123.192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.609 g/mol
• logS: -3.53564
• SlogP: -0.6603
• Reactive groups: 1

Topological Properties

• Globularity: 0.0590726
• Sterimol/B1: 2.59385
• Sterimol/B2: 3.39732
• Sterimol/B3: 5.92103
• Sterimol/B4: 8.35153
• Sterimol/L: 22.3875

Surface and Volume Properties

• Accessible surface: 819.794
• Positive charged surface: 528.497
• Negative charged surface: 291.297
• Volume: 501.125
• Hydrophobic surface: 473.996
• Hydrophilic surface: 345.798

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 2
• 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