NCID-ZINC05551689

MMsINC code: MMs02474385

• Type: Neutral
• Formula: C₂₄H₃₂O₇
• SMILES: O(C(=O)C)C1CC(OC(=O)C)C(C2CC(O)C3=CC(CCC(=O)C12C)C(=C)C3=O)(C)C
• InChI: InChI=1/C24H32O7/c1-12-15-7-8-19(28)24(6)18(10-17(27)16(9-15)22(12)29)23(4,5)20(30-13(2)25)11-21(24)31-14(3)26/h9,15,17-18,20-21,27H,1,7-8,10-11H2,2-6H3/t15-,17+,18-,20-,21-,24-/m1/s1

Potential Energy
Epot(MMFF94)=197.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.513 g/mol
• logS: -3.23311
• SlogP: 2.6976
• Reactive groups: 1

Topological Properties

• Globularity: 0.15855
• Sterimol/B1: 3.56909
• Sterimol/B2: 3.80547
• Sterimol/B3: 4.47839
• Sterimol/B4: 8.18873
• Sterimol/L: 16.8521

Surface and Volume Properties

• Accessible surface: 632.86
• Positive charged surface: 382.787
• Negative charged surface: 250.073
• Volume: 407.5
• Hydrophobic surface: 409.093
• Hydrophilic surface: 223.767

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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