IBS-ZINC04027519

MMsINC code: MMs01875325

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: O1c2cc(OCC3C4(C(CCC3(O)C)C(C)(C)C(O)CC4)C)ccc2C=CC1=O
• InChI: InChI=1/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=169.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -5.19779
• SlogP: 3.962
• Reactive groups: 0

Topological Properties

• Globularity: 0.082093
• Sterimol/B1: 2.08146
• Sterimol/B2: 4.40856
• Sterimol/B3: 5.31337
• Sterimol/B4: 5.60039
• Sterimol/L: 18.3962

Surface and Volume Properties

• Accessible surface: 619.6
• Positive charged surface: 395.923
• Negative charged surface: 223.676
• Volume: 389
• Hydrophobic surface: 426.087
• Hydrophilic surface: 193.513

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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