MICROSOURCE-ZINC03983994

MMsINC code: MMs02189661

• Type: Ionized
• Formula: C₃₂H₄₇O₅-
• SMILES: O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O)[O-])C)=CC3=O)C)C
• InChI: InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23+,24-,25-,28+,29-,30-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=166.699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.723 g/mol
• logS: -8.37605
• SlogP: 5.6487
• Reactive groups: 1

Topological Properties

• Globularity: 0.161534
• Sterimol/B1: 2.5137
• Sterimol/B2: 3.56718
• Sterimol/B3: 5.5348
• Sterimol/B4: 10.197
• Sterimol/L: 15.747

Surface and Volume Properties

• Accessible surface: 726.392
• Positive charged surface: 476.055
• Negative charged surface: 250.337
• Volume: 525
• Hydrophobic surface: 512.373
• Hydrophilic surface: 214.019

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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