FDA-ZINC08101112

MMsINC code: MMs01727625

• Type: Neutral
• Formula: C₃₁H₄₈O₆
• SMILES: O(C(=O)C)C/1CC2(C(CC(O)C3C2(CCC2C(C)C(O)CCC23C)C)\C\1=C(\CCC=C(C)C)/C(O)=O)C
• InChI: InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22+,23+,24-,25+,27-,29-,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=263.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.719 g/mol
• logS: -6.50326
• SlogP: 5.6661
• Reactive groups: 0

Topological Properties

• Globularity: 0.101501
• Sterimol/B1: 3.4048
• Sterimol/B2: 4.51637
• Sterimol/B3: 7.25436
• Sterimol/B4: 7.76794
• Sterimol/L: 16.9996

Surface and Volume Properties

• Accessible surface: 758.11
• Positive charged surface: 531.423
• Negative charged surface: 226.687
• Volume: 514
• Hydrophobic surface: 536.372
• Hydrophilic surface: 221.738

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0