PUBCHEM-ZINC03872133

MMsINC code: MMs03081003

• Type: Neutral
• Formula: C₂₇H₄₃NO₈
• SMILES: O1C2(C)C(O)(C3(C(C(OC(=O)CCN(C)C)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20+,21+,22+,24-,25-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=216.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.64 g/mol
• logS: -3.73223
• SlogP: 2.0225
• Reactive groups: 1

Topological Properties

• Globularity: 0.206622
• Sterimol/B1: 2.00501
• Sterimol/B2: 3.51166
• Sterimol/B3: 7.63423
• Sterimol/B4: 8.04347
• Sterimol/L: 16.7858

Surface and Volume Properties

• Accessible surface: 710.351
• Positive charged surface: 527.124
• Negative charged surface: 183.226
• Volume: 489.75
• Hydrophobic surface: 528.149
• Hydrophilic surface: 182.202

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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