NCID-ZINC05430786

MMsINC code: MMs02460829

• 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)=274.112 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: 0.378042
• Sterimol/B1: 2.54531
• Sterimol/B2: 5.15491
• Sterimol/B3: 5.30193
• Sterimol/B4: 9.30419
• Sterimol/L: 14.5471

Surface and Volume Properties

• Accessible surface: 639.992
• Positive charged surface: 396.436
• Negative charged surface: 243.557
• Volume: 461.5
• Hydrophobic surface: 510.68
• Hydrophilic surface: 129.312

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