NCID-ZINC04921237

MMsINC code: MMs02416348

• 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)=287.482 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: 0.169135
• Sterimol/B1: 2.85231
• Sterimol/B2: 3.38051
• Sterimol/B3: 5.28707
• Sterimol/B4: 6.74014
• Sterimol/L: 16.6861

Surface and Volume Properties

• Accessible surface: 584.486
• Positive charged surface: 370.753
• Negative charged surface: 213.732
• Volume: 393
• Hydrophobic surface: 429.319
• Hydrophilic surface: 155.167

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