NCID-ZINC05607943

MMsINC code: MMs02480222

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC(CC(O)=O)C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H32O5/c1-13(24)28-16-6-8-22(2)15(12-16)4-5-17-18(22)7-9-23(3)19(17)10-14(21(23)27)11-20(25)26/h4,14,16-19H,5-12H2,1-3H3,(H,25,26)/t14-,16+,17-,18-,19-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=122.984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -3.88131
• SlogP: 4.1508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0977685
• Sterimol/B1: 2.81783
• Sterimol/B2: 3.62273
• Sterimol/B3: 4.51911
• Sterimol/B4: 5.92721
• Sterimol/L: 19.6446

Surface and Volume Properties

• Accessible surface: 618.022
• Positive charged surface: 413.353
• Negative charged surface: 204.67
• Volume: 375.75
• Hydrophobic surface: 426.679
• Hydrophilic surface: 191.343

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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