IBS-ZINC06624489

MMsINC code: MMs01958585

• Type: Neutral
• Formula: C₂₄H₃₀O₅
• SMILES: O1C=C(C=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C24H30O5/c1-22-9-8-20-17(7-11-24(28)12-16(26)6-10-23(20,24)14-25)19(22)4-3-18(22)15-2-5-21(27)29-13-15/h2,4-5,13-14,16-18,20,26,28H,3,6-12H2,1H3/t16-,17-,18-,20-,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=159.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.499 g/mol
• logS: -4.34757
• SlogP: 3.2171
• Reactive groups: 1

Topological Properties

• Globularity: 0.224853
• Sterimol/B1: 2.43115
• Sterimol/B2: 3.01075
• Sterimol/B3: 5.65234
• Sterimol/B4: 8.1249
• Sterimol/L: 13.5319

Surface and Volume Properties

• Accessible surface: 577.628
• Positive charged surface: 371.182
• Negative charged surface: 206.446
• Volume: 375.5
• Hydrophobic surface: 375.73
• Hydrophilic surface: 201.898

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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