PUBCHEM-ZINC03935005

MMsINC code: MMs03084825

• Type: Neutral
• Formula: C₂₄H₄₁NO₁₀
• SMILES: O1C(C)C(C)C(CC1(OC)C(O)C(=O)NC1OCOC2C1OC(CC(O)CO)C(C)(C)C2OC)=C
• InChI: InChI=1/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=181.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.589 g/mol
• logS: -2.01921
• SlogP: 0.0582
• Reactive groups: 0

Topological Properties

• Globularity: 0.250916
• Sterimol/B1: 4.5811
• Sterimol/B2: 4.78711
• Sterimol/B3: 5.21478
• Sterimol/B4: 8.3615
• Sterimol/L: 14.6864

Surface and Volume Properties

• Accessible surface: 676.871
• Positive charged surface: 499.702
• Negative charged surface: 177.169
• Volume: 468.375
• Hydrophobic surface: 420.129
• Hydrophilic surface: 256.742

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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