PUBCHEM-ZINC06411674

MMsINC code: MMs03714871

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=135.496 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: 0.0633653
• Sterimol/B1: 2.57406
• Sterimol/B2: 3.6953
• Sterimol/B3: 6.19884
• Sterimol/B4: 9.45237
• Sterimol/L: 21.9945

Surface and Volume Properties

• Accessible surface: 814.152
• Positive charged surface: 541.943
• Negative charged surface: 272.209
• Volume: 462.875
• Hydrophobic surface: 628.573
• Hydrophilic surface: 185.579

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