NCID-ZINC05430783

MMsINC code: MMs02460828

• Type: Neutral
• Formula: C₂₉H₃₆O₅
• SMILES: O1C2CC(C(=C)C1=O)C(OC(=O)\C=C/c1ccccc1)C\C(=C/CC\C(=C/CCC2(O)C)\C)\C
• InChI: InChI=1/C29H36O5/c1-20-10-8-11-21(2)18-25(33-27(30)16-15-23-13-6-5-7-14-23)24-19-26(34-28(31)22(24)3)29(4,32)17-9-12-20/h5-7,11-16,24-26,32H,3,8-10,17-19H2,1-2,4H3/b16-15-,20-12+,21-11+/t24-,25-,26-,29-/m1/s1

Potential Energy
Epot(MMFF94)=345.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.602 g/mol
• logS: -5.59581
• SlogP: 5.7072
• Reactive groups: 0

Topological Properties

• Globularity: 0.41297
• Sterimol/B1: 2.87969
• Sterimol/B2: 4.5075
• Sterimol/B3: 5.01227
• Sterimol/B4: 9.4875
• Sterimol/L: 13.8486

Surface and Volume Properties

• Accessible surface: 635.409
• Positive charged surface: 388.536
• Negative charged surface: 246.873
• Volume: 458
• Hydrophobic surface: 488.147
• Hydrophilic surface: 147.262

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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