NCID-ZINC05217666

MMsINC code: MMs02449974

• 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)=139.2 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: 0.105002
• Sterimol/B1: 2.22574
• Sterimol/B2: 3.35059
• Sterimol/B3: 4.67115
• Sterimol/B4: 7.62228
• Sterimol/L: 17.5944

Surface and Volume Properties

• Accessible surface: 615.923
• Positive charged surface: 412.911
• Negative charged surface: 203.012
• Volume: 383.25
• Hydrophobic surface: 421.029
• Hydrophilic surface: 194.894

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