NCID-ZINC05813019

MMsINC code: MMs02501926

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C)(C)C)C)C1(C(O)=O)C)C
• InChI: InChI=1/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25+,28+,29+,30-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=228.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -10.8071
• SlogP: 7.8044
• Reactive groups: 0

Topological Properties

• Globularity: 0.142673
• Sterimol/B1: 2.06286
• Sterimol/B2: 4.19922
• Sterimol/B3: 4.63549
• Sterimol/B4: 9.77946
• Sterimol/L: 15.7489

Surface and Volume Properties

• Accessible surface: 705.628
• Positive charged surface: 484.645
• Negative charged surface: 220.983
• Volume: 508.375
• Hydrophobic surface: 508.291
• Hydrophilic surface: 197.337

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0