NCID-ZINC05441045

MMsINC code: MMs02463439

• Type: Neutral
• Formula: C₂₈H₃₈O₅
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)C(C)=C)CC1)CC3)C
• InChI: InChI=1/C28H38O5/c1-17(2)25(30)33-20-9-12-26(3)19(15-20)6-7-23-22(26)10-13-27(4)21(11-14-28(23,27)31)18-5-8-24(29)32-16-18/h5,8,16,19-23,31H,1,6-7,9-15H2,2-4H3/t19-,20-,21-,22+,23-,26+,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=194.552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.607 g/mol
• logS: -6.18131
• SlogP: 5.245
• Reactive groups: 0

Topological Properties

• Globularity: 0.176032
• Sterimol/B1: 2.24651
• Sterimol/B2: 3.4656
• Sterimol/B3: 5.43592
• Sterimol/B4: 8.13433
• Sterimol/L: 18.9527

Surface and Volume Properties

• Accessible surface: 683.366
• Positive charged surface: 430.198
• Negative charged surface: 253.167
• Volume: 448
• Hydrophobic surface: 500.803
• Hydrophilic surface: 182.563

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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