FDA-ZINC08101105

MMsINC code: MMs01727615

• Type: Neutral
• Formula: C₂₉H₄₄O₃
• SMILES: O(C(=O)CCCCCCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26-,27-,29-/m0/s1

Potential Energy
Epot(MMFF94)=111.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.668 g/mol
• logS: -9.15999
• SlogP: 7.69087
• Reactive groups: 1

Topological Properties

• Globularity: 0.0166491
• Sterimol/B1: 2.9034
• Sterimol/B2: 3.75624
• Sterimol/B3: 4.84099
• Sterimol/B4: 5.49006
• Sterimol/L: 28.022

Surface and Volume Properties

• Accessible surface: 813.338
• Positive charged surface: 620.394
• Negative charged surface: 192.943
• Volume: 472.375
• Hydrophobic surface: 698.722
• Hydrophilic surface: 114.616

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1