MICROSOURCE-ZINC03978312

MMsINC code: MMs02188960

• Type: Neutral
• Formula: C₃₂H₅₀O₆
• SMILES: O1CC(CC(O)C1C(O)(C)C)C1CC=C2C1(CCC1C2(C)C(OC(=O)C)CC2C(C)(C)C(=O)CCC12C)C
• InChI: InChI=1/C32H50O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(37-17-19)29(4,5)36/h10,19-21,23-24,26-27,34,36H,9,11-17H2,1-8H3/t19-,20+,21-,23+,24+,26-,27-,30+,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=250.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.746 g/mol
• logS: -5.74123
• SlogP: 5.2392
• Reactive groups: 0

Topological Properties

• Globularity: 0.183011
• Sterimol/B1: 2.33215
• Sterimol/B2: 4.29599
• Sterimol/B3: 5.2591
• Sterimol/B4: 11.1475
• Sterimol/L: 16.881

Surface and Volume Properties

• Accessible surface: 737.937
• Positive charged surface: 496.804
• Negative charged surface: 241.133
• Volume: 527
• Hydrophobic surface: 504.258
• Hydrophilic surface: 233.679

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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