NCID-ZINC04429124

MMsINC code: MMs02387291

• Type: Neutral
• Formula: C₂₃H₃₄O₆
• SMILES: OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-18,20,26,28H,4-12H2,1-3H3/t14-,16+,17+,18-,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=194.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.519 g/mol
• logS: -3.63538
• SlogP: 2.4323
• Reactive groups: 1

Topological Properties

• Globularity: 0.131224
• Sterimol/B1: 3.78298
• Sterimol/B2: 3.91027
• Sterimol/B3: 4.44969
• Sterimol/B4: 6.78602
• Sterimol/L: 16.3303

Surface and Volume Properties

• Accessible surface: 610.277
• Positive charged surface: 408.362
• Negative charged surface: 201.914
• Volume: 385.5
• Hydrophobic surface: 417.496
• Hydrophilic surface: 192.781

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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