NCID-ZINC05409465

MMsINC code: MMs02459608

• Type: Neutral
• Formula: C₂₆H₃₆O₆
• SMILES: O1C=C(C=CC1=O)C1CC(O)C2(O)C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3)C
• InChI: InChI=1/C26H36O6/c1-15(27)32-18-8-10-24(2)17(12-18)5-6-20-19(24)9-11-25(3)21(13-22(28)26(20,25)30)16-4-7-23(29)31-14-16/h4,7,14,17-22,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21-,22-,24+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=198.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.568 g/mol
• logS: -5.27118
• SlogP: 3.6596
• Reactive groups: 0

Topological Properties

• Globularity: 0.142671
• Sterimol/B1: 4.27212
• Sterimol/B2: 4.34027
• Sterimol/B3: 4.69513
• Sterimol/B4: 6.14433
• Sterimol/L: 18.3442

Surface and Volume Properties

• Accessible surface: 636.531
• Positive charged surface: 416.778
• Negative charged surface: 219.753
• Volume: 423.75
• Hydrophobic surface: 450.567
• Hydrophilic surface: 185.964

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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