NCID-ZINC05664598

MMsINC code: MMs02485260

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1CC(CC1=O)CCC1(C2C3(C(=CCC2)C(OC3)=O)CC(O)C1C)C
• InChI: InChI=1/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13+,15+,16+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=139.377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.60517
• SlogP: 2.6163
• Reactive groups: 0

Topological Properties

• Globularity: 0.157388
• Sterimol/B1: 2.14509
• Sterimol/B2: 3.64059
• Sterimol/B3: 5.54262
• Sterimol/B4: 6.50215
• Sterimol/L: 16.5111

Surface and Volume Properties

• Accessible surface: 530.704
• Positive charged surface: 346.627
• Negative charged surface: 184.077
• Volume: 332
• Hydrophobic surface: 318.742
• Hydrophilic surface: 211.962

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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