FDA-ZINC08101107

MMsINC code: MMs01727617

• 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)=86.7937 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: 0.0373577
• Sterimol/B1: 3.70413
• Sterimol/B2: 4.50711
• Sterimol/B3: 5.2879
• Sterimol/B4: 7.03219
• Sterimol/L: 24.6614

Surface and Volume Properties

• Accessible surface: 814.138
• Positive charged surface: 614.747
• Negative charged surface: 199.391
• Volume: 473
• Hydrophobic surface: 700.601
• Hydrophilic surface: 113.537

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