NCID-ZINC05758073

MMsINC code: MMs02494373

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=126.925 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: 0.342043
• Sterimol/B1: 3.7738
• Sterimol/B2: 4.76107
• Sterimol/B3: 5.39505
• Sterimol/B4: 7.56023
• Sterimol/L: 15.0179

Surface and Volume Properties

• Accessible surface: 658.545
• Positive charged surface: 412.579
• Negative charged surface: 245.966
• Volume: 387.5
• Hydrophobic surface: 476.597
• Hydrophilic surface: 181.948

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