NCID-ZINC04958409

MMsINC code: MMs02418611

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(=O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H30O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,16-18,27-28H,2-9,11-12H2,1H3/t16-,17-,18+,20-,21+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=165.583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -2.5251
• SlogP: 2.1064
• Reactive groups: 1

Topological Properties

• Globularity: 0.132752
• Sterimol/B1: 2.91654
• Sterimol/B2: 3.87361
• Sterimol/B3: 4.81496
• Sterimol/B4: 5.23041
• Sterimol/L: 16.6161

Surface and Volume Properties

• Accessible surface: 560.068
• Positive charged surface: 363.302
• Negative charged surface: 196.766
• Volume: 366.5
• Hydrophobic surface: 326.686
• Hydrophilic surface: 233.382

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