NCID-ZINC04748330

MMsINC code: MMs02400298

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(CC(C)C(=O)C=C4CC3)C)C(=O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C24H32O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,21,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,21-,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=262.702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -3.6488
• SlogP: 2.8066
• Reactive groups: 1

Topological Properties

• Globularity: 0.212515
• Sterimol/B1: 3.67955
• Sterimol/B2: 4.37675
• Sterimol/B3: 5.87188
• Sterimol/B4: 6.37323
• Sterimol/L: 13.2551

Surface and Volume Properties

• Accessible surface: 566.403
• Positive charged surface: 372.943
• Negative charged surface: 193.46
• Volume: 387.5
• Hydrophobic surface: 400.621
• Hydrophilic surface: 165.782

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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