NCID-ZINC05552248

MMsINC code: MMs02474564

• Type: Neutral
• Formula: C₂₄H₃₄O₇
• SMILES: O(C(=O)C)C1C(C2CC(O)C34C(CCC(C(=C)C3=O)C4O)C2(CC1OC(=O)C)C)(C)C
• InChI: InChI=1/C24H34O7/c1-11-14-7-8-16-23(6)10-15(30-12(2)25)21(31-13(3)26)22(4,5)17(23)9-18(27)24(16,19(11)28)20(14)29/h14-18,20-21,27,29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,20-,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=164.9 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.529 g/mol
• logS: -3.30662
• SlogP: 2.1792
• Reactive groups: 1

Topological Properties

• Globularity: 0.15228
• Sterimol/B1: 2.24419
• Sterimol/B2: 3.24997
• Sterimol/B3: 4.92178
• Sterimol/B4: 9.03651
• Sterimol/L: 16.4375

Surface and Volume Properties

• Accessible surface: 633.3
• Positive charged surface: 406.173
• Negative charged surface: 227.127
• Volume: 408.125
• Hydrophobic surface: 407.767
• Hydrophilic surface: 225.533

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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