PUBCHEM-ZINC04097903

MMsINC code: MMs03090679

• Type: Neutral
• Formula: C₂₄H₃₂O₇
• SMILES: O(C(=O)C)C1CC(OC(=O)C)C2(C(C1(C)C)C(=O)CC13C2C(O)CC(C1)C(=C)C3=O)C
• InChI: InChI=1/C24H32O7/c1-11-14-7-15(27)20-23(6)18(31-13(3)26)8-17(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)29/h14-15,17-20,27H,1,7-10H2,2-6H3/t14-,15-,17+,18-,19-,20+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=150.393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.513 g/mol
• logS: -2.57391
• SlogP: 2.3874
• Reactive groups: 1

Topological Properties

• Globularity: 0.222042
• Sterimol/B1: 3.51836
• Sterimol/B2: 4.73761
• Sterimol/B3: 5.05747
• Sterimol/B4: 6.49894
• Sterimol/L: 15.3197

Surface and Volume Properties

• Accessible surface: 602.173
• Positive charged surface: 365.442
• Negative charged surface: 236.731
• Volume: 403
• Hydrophobic surface: 397.164
• Hydrophilic surface: 205.009

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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