PUBCHEM-ZINC01188603

MMsINC code: MMs02785149

• Type: Neutral
• Formula: C₂₇H₄₀O₃
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC5CCCCC5(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21+,22+,23+,24+,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=148.474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.614 g/mol
• logS: -7.43172
• SlogP: 6.2564
• Reactive groups: 0

Topological Properties

• Globularity: 0.187326
• Sterimol/B1: 2.70802
• Sterimol/B2: 3.23716
• Sterimol/B3: 6.28467
• Sterimol/B4: 7.4931
• Sterimol/L: 15.4708

Surface and Volume Properties

• Accessible surface: 629.651
• Positive charged surface: 437.248
• Negative charged surface: 192.403
• Volume: 423.375
• Hydrophobic surface: 529.829
• Hydrophilic surface: 99.822

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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