NCID-ZINC05202146

MMsINC code: MMs02447858

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CCC2(O)C3C(CCC12C)C1(C2(OC2C3)CC=CC1=O)C)C
• InChI: InChI=1/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=286.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -3.91947
• SlogP: 2.7544
• Reactive groups: 1

Topological Properties

• Globularity: 0.106476
• Sterimol/B1: 2.60685
• Sterimol/B2: 4.18284
• Sterimol/B3: 4.8671
• Sterimol/B4: 6.69483
• Sterimol/L: 18.3595

Surface and Volume Properties

• Accessible surface: 662.163
• Positive charged surface: 430.206
• Negative charged surface: 231.957
• Volume: 449.625
• Hydrophobic surface: 471.36
• Hydrophilic surface: 190.803

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0