NCID-ZINC04991251

MMsINC code: MMs02425106

• Type: Neutral
• Formula: C₂₈H₄₀O₆
• SMILES: O1C(=O)C(CO)=C(CC1C(C)C1CCC2C3C(CCC12C)C1(C)C(O)(CC=CC1=O)C(O)C3)C
• InChI: InChI=1/C28H40O6/c1-15-12-22(34-25(32)18(15)14-29)16(2)19-7-8-20-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,29,31,33H,7-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=227.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.622 g/mol
• logS: -5.73032
• SlogP: 3.3365
• Reactive groups: 1

Topological Properties

• Globularity: 0.0537757
• Sterimol/B1: 2.8925
• Sterimol/B2: 3.01873
• Sterimol/B3: 4.41475
• Sterimol/B4: 5.88729
• Sterimol/L: 19.9807

Surface and Volume Properties

• Accessible surface: 683.835
• Positive charged surface: 476.83
• Negative charged surface: 207.005
• Volume: 455.375
• Hydrophobic surface: 443.53
• Hydrophilic surface: 240.305

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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