NCID-ZINC04921232

MMsINC code: MMs02416347

• Type: Neutral
• Formula: C₂₅H₃₀O₆
• SMILES: O1C2C(C=3C1CC(C=3C)c1ccoc1)(C)C(CC(O)=O)C1(C(C(=CCC1=O)C)C2O)C
• InChI: InChI=1/C25H30O6/c1-12-5-6-18(26)24(3)17(10-19(27)28)25(4)21-13(2)15(14-7-8-30-11-14)9-16(21)31-23(25)22(29)20(12)24/h5,7-8,11,15-17,20,22-23,29H,6,9-10H2,1-4H3,(H,27,28)/t15-,16-,17+,20+,22+,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=468.22 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.509 g/mol
• logS: -3.15272
• SlogP: 3.8641
• Reactive groups: 0

Topological Properties

• Globularity: 0.151523
• Sterimol/B1: 2.26392
• Sterimol/B2: 3.98437
• Sterimol/B3: 4.20052
• Sterimol/B4: 8.58818
• Sterimol/L: 16.6131

Surface and Volume Properties

• Accessible surface: 599.996
• Positive charged surface: 372.39
• Negative charged surface: 227.606
• Volume: 390.5
• Hydrophobic surface: 423.435
• Hydrophilic surface: 176.561

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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