NCID-ZINC04706243

MMsINC code: MMs02394873

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: O(C)C1CC2C3C(CCC2(C)C1(O)C(=O)COC(=O)C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C24H34O6/c1-14(25)30-13-20(27)24(28)21(29-4)12-19-17-6-5-15-11-16(26)7-9-22(15,2)18(17)8-10-23(19,24)3/h11,17-19,21,28H,5-10,12-13H2,1-4H3/t17-,18+,19+,21+,22+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=173.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -5.15182
• SlogP: 3.0065
• Reactive groups: 1

Topological Properties

• Globularity: 0.0961086
• Sterimol/B1: 2.25464
• Sterimol/B2: 2.99197
• Sterimol/B3: 4.93018
• Sterimol/B4: 8.89462
• Sterimol/L: 18.3501

Surface and Volume Properties

• Accessible surface: 652.715
• Positive charged surface: 453.567
• Negative charged surface: 199.148
• Volume: 401.5
• Hydrophobic surface: 490.313
• Hydrophilic surface: 162.402

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