PUBCHEM-ZINC05962417

MMsINC code: MMs03462689

• Type: Neutral
• Formula: C₂₅H₄₁NO₄
• SMILES: OC(\C(=C/C(C)C)\C)C(\C=C(/C=C\C(O)C\C=C/C=C(/C(=O)NC(CO)C)\C)\C)C
• InChI: InChI=1/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8-,13-12-,18-15-,19-10+,20-14-/t21-,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=119.241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.606 g/mol
• logS: -4.31986
• SlogP: 3.8387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652886
• Sterimol/B1: 2.28767
• Sterimol/B2: 4.15085
• Sterimol/B3: 6.00171
• Sterimol/B4: 6.87042
• Sterimol/L: 21.4812

Surface and Volume Properties

• Accessible surface: 786.621
• Positive charged surface: 547.641
• Negative charged surface: 238.98
• Volume: 459.25
• Hydrophobic surface: 556.755
• Hydrophilic surface: 229.866

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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