NCID-ZINC05758074

MMsINC code: MMs02494375

• Type: Neutral
• Formula: C₂₄H₂₈O₆
• SMILES: O(C(=O)C)C1/C(/CC2C3C(CCC12C)c1c(cc(OC(=O)C)cc1)CC3)=C\C(O)=O
• InChI: InChI=1/C24H28O6/c1-13(25)29-17-5-7-18-15(10-17)4-6-20-19(18)8-9-24(3)21(20)11-16(12-22(27)28)23(24)30-14(2)26/h5,7,10,12,19-21,23H,4,6,8-9,11H2,1-3H3,(H,27,28)/b16-12+/t19-,20+,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=109.987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.482 g/mol
• logS: -5.54156
• SlogP: 4.02057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688298
• Sterimol/B1: 2.95589
• Sterimol/B2: 5.16061
• Sterimol/B3: 5.4153
• Sterimol/B4: 5.4576
• Sterimol/L: 18.4379

Surface and Volume Properties

• Accessible surface: 665.06
• Positive charged surface: 423.759
• Negative charged surface: 241.301
• Volume: 391.5
• Hydrophobic surface: 486.436
• Hydrophilic surface: 178.624

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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