SIAL-ZINC04536016

MMsINC code: MMs03919330

• Type: Neutral
• Formula: C₃₄H₅₀O₇
• SMILES: O(C(=O)CCC(O)=O)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C
• InChI: InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m1/s1

Potential Energy
Epot(MMFF94)=200.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.767 g/mol
• logS: -7.86792
• SlogP: 6.8283
• Reactive groups: 1

Topological Properties

• Globularity: 0.0704103
• Sterimol/B1: 2.39242
• Sterimol/B2: 3.99557
• Sterimol/B3: 4.48657
• Sterimol/B4: 7.41889
• Sterimol/L: 23.2653

Surface and Volume Properties

• Accessible surface: 793.771
• Positive charged surface: 525.734
• Negative charged surface: 268.037
• Volume: 553.875
• Hydrophobic surface: 481.187
• Hydrophilic surface: 312.584

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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