NCID-ZINC05551682

MMsINC code: MMs02474380

• 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)=195.388 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: 0.119071
• Sterimol/B1: 3.5975
• Sterimol/B2: 3.81306
• Sterimol/B3: 4.35293
• Sterimol/B4: 8.52629
• Sterimol/L: 16.885

Surface and Volume Properties

• Accessible surface: 636.836
• Positive charged surface: 382.582
• Negative charged surface: 254.255
• Volume: 405.375
• Hydrophobic surface: 406.496
• Hydrophilic surface: 230.34

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