PUBCHEM-ZINC04217320

MMsINC code: MMs03102404

• Type: Neutral
• Formula: C₂₆H₃₅NO₄
• SMILES: OC1Cc2n(c(cc2C1\C=C\C(O)CCCCC)CCCCC(O)=O)-c1ccccc1
• InChI: InChI=1/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/b16-15+/t21-,22+,25+/m0/s1

Potential Energy
Epot(MMFF94)=101.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.569 g/mol
• logS: -4.43698
• SlogP: 4.77264
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341238
• Sterimol/B1: 3.53627
• Sterimol/B2: 3.75183
• Sterimol/B3: 5.90108
• Sterimol/B4: 7.04331
• Sterimol/L: 22.4354

Surface and Volume Properties

• Accessible surface: 798.927
• Positive charged surface: 570.737
• Negative charged surface: 228.189
• Volume: 442.25
• Hydrophobic surface: 580.9
• Hydrophilic surface: 218.027

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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