MICROSOURCE-ZINC03978101

MMsINC code: MMs02188731

• Type: Neutral
• Formula: C₂₈H₃₆O₈
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(O)CC2OC(=O)C)C)C)C)c1ccoc1
• InChI: InChI=1/C28H36O8/c1-14(29)34-20-12-18(30)24(2,3)17-11-19(31)27(6)16(26(17,20)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)36-22/h8,10,13,16-18,20-22,30H,7,9,11-12H2,1-6H3/t16-,17-,18+,20-,21-,22+,25-,26+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=207.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.588 g/mol
• logS: -4.86954
• SlogP: 3.851
• Reactive groups: 1

Topological Properties

• Globularity: 0.196231
• Sterimol/B1: 2.39632
• Sterimol/B2: 4.16206
• Sterimol/B3: 4.63663
• Sterimol/B4: 9.89375
• Sterimol/L: 14.6409

Surface and Volume Properties

• Accessible surface: 646.279
• Positive charged surface: 362.95
• Negative charged surface: 283.329
• Volume: 458.875
• Hydrophobic surface: 427.847
• Hydrophilic surface: 218.432

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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