PUBCHEM-ZINC05358187

MMsINC code: MMs03247702

• Type: Neutral
• Formula: C₂₅H₃₉NO₃
• SMILES: OC(\C(=C/C(C)C)\C)C(\C=C(/C=C\C=C/C=C\C=C(\C(=O)NC(CO)C)/C)\C)C
• InChI: InChI=1/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10-,13-11-,19-16-,20-14+,21-15-/t22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=132.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.591 g/mol
• logS: -6.71355
• SlogP: 4.6439
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615885
• Sterimol/B1: 2.0189
• Sterimol/B2: 4.06704
• Sterimol/B3: 5.31557
• Sterimol/B4: 9.45443
• Sterimol/L: 21.9652

Surface and Volume Properties

• Accessible surface: 785.707
• Positive charged surface: 520.2
• Negative charged surface: 265.507
• Volume: 444.75
• Hydrophobic surface: 599.698
• Hydrophilic surface: 186.009

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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