PHARMEK-ZINC01898062

MMsINC code: MMs02624073

• Type: Neutral
• Formula: C₃₄H₅₀O₆
• SMILES: O1C2C(OC(=O)CC1=O)CC1(C3CC=C4C5CC(CCC5(CCC4(C)C3(CCC1C2(C)C)C)C(OC)=O)(C)C)C
• InChI: InChI=1/C34H50O6/c1-29(2)13-15-34(28(37)38-8)16-14-32(6)20(21(34)18-29)9-10-24-31(5)19-22-27(40-26(36)17-25(35)39-22)30(3,4)23(31)11-12-33(24,32)7/h9,21-24,27H,10-19H2,1-8H3/t21-,22-,23-,24-,27+,31+,32-,33-,34-/m1/s1

Potential Energy
Epot(MMFF94)=275.623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.768 g/mol
• logS: -9.5685
• SlogP: 6.7983
• Reactive groups: 0

Topological Properties

• Globularity: 0.197458
• Sterimol/B1: 3.03235
• Sterimol/B2: 4.41772
• Sterimol/B3: 6.01135
• Sterimol/B4: 7.80978
• Sterimol/L: 16.6457

Surface and Volume Properties

• Accessible surface: 737.721
• Positive charged surface: 494.906
• Negative charged surface: 242.815
• Volume: 541.875
• Hydrophobic surface: 513.467
• Hydrophilic surface: 224.254

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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