NCID-ZINC05810187

MMsINC code: MMs02499855

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O1C(CCC\C=C\C=C\C(O)CC(O)C\C=C/C=C/C(O)C\C=C\C=C/C1=O)C
• InChI: InChI=1/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=151.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -3.46658
• SlogP: 3.6922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675239
• Sterimol/B1: 3.13359
• Sterimol/B2: 3.17381
• Sterimol/B3: 5.73593
• Sterimol/B4: 8.81108
• Sterimol/L: 14.8349

Surface and Volume Properties

• Accessible surface: 676.192
• Positive charged surface: 463.933
• Negative charged surface: 212.259
• Volume: 416.625
• Hydrophobic surface: 506.336
• Hydrophilic surface: 169.856

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1