NCID-ZINC05217669

MMsINC code: MMs02449977

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2C3C(CC(=O)C12C)C1(C(CC(O)CC1)=CC3)C)C(=O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-20(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)18(16)11-19(26)22(17,23)3/h4,15-18,25,28H,5-12H2,1-3H3/t15-,16+,17+,18+,21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=164.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.22659
• SlogP: 2.3524
• Reactive groups: 1

Topological Properties

• Globularity: 0.113066
• Sterimol/B1: 2.81478
• Sterimol/B2: 3.61878
• Sterimol/B3: 4.44846
• Sterimol/B4: 6.93995
• Sterimol/L: 16.8522

Surface and Volume Properties

• Accessible surface: 610.11
• Positive charged surface: 414.293
• Negative charged surface: 195.816
• Volume: 383.375
• Hydrophobic surface: 421.759
• Hydrophilic surface: 188.351

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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