NCID-ZINC04683009

MMsINC code: MMs02392641

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: OC1(CCC2(O)C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C(=O)COC(=O)C
• InChI: InChI=1/C23H30O6/c1-14(24)29-13-19(26)23(28)11-10-22(27)18-5-4-15-12-16(25)6-8-20(15,2)17(18)7-9-21(22,23)3/h6,8,12,17-18,27-28H,4-5,7,9-11,13H2,1-3H3/t17-,18+,20-,21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=146.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -4.41386
• SlogP: 2.2725
• Reactive groups: 1

Topological Properties

• Globularity: 0.100863
• Sterimol/B1: 2.81491
• Sterimol/B2: 3.15466
• Sterimol/B3: 4.66353
• Sterimol/B4: 6.93474
• Sterimol/L: 18.338

Surface and Volume Properties

• Accessible surface: 610.032
• Positive charged surface: 382.109
• Negative charged surface: 227.922
• Volume: 374.875
• Hydrophobic surface: 407.741
• Hydrophilic surface: 202.291

Pharmacophoric Properties

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