PUBCHEM-ZINC05924367

MMsINC code: MMs03445616

• Type: Neutral
• Formula: C₂₆H₄₁NO₃
• SMILES: OC(\C(=C/C(CC)C)\C)C(\C=C(/C=C\C=C/C=C\C=C(\C(=O)NC(CO)C)/C)\C)C
• InChI: InChI=1/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11-,14-12-,20-17-,21-15+,22-16-/t19-,23+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=135.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.618 g/mol
• logS: -7.22877
• SlogP: 5.034
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616506
• Sterimol/B1: 3.33494
• Sterimol/B2: 3.6004
• Sterimol/B3: 6.38904
• Sterimol/B4: 7.54735
• Sterimol/L: 23.0286

Surface and Volume Properties

• Accessible surface: 804.661
• Positive charged surface: 533.56
• Negative charged surface: 271.101
• Volume: 461
• Hydrophobic surface: 621.846
• Hydrophilic surface: 182.815

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0