NCID-ZINC04683351

MMsINC code: MMs02392974

• Type: Neutral
• Formula: C₂₄H₃₄O₇
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(OCC)=O
• InChI: InChI=1/C24H34O7/c1-4-30-21(28)31-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)20(16)18(26)12-23(17,24)3/h11,16-18,20,26,29H,4-10,12-13H2,1-3H3/t16-,17-,18-,20+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=174.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.529 g/mol
• logS: -3.94951
• SlogP: 2.9624
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750212
• Sterimol/B1: 2.91023
• Sterimol/B2: 3.39095
• Sterimol/B3: 4.91583
• Sterimol/B4: 6.99375
• Sterimol/L: 20.1028

Surface and Volume Properties

• Accessible surface: 660.905
• Positive charged surface: 453.538
• Negative charged surface: 207.367
• Volume: 409.5
• Hydrophobic surface: 438.495
• Hydrophilic surface: 222.41

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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