PUBCHEM-ZINC06036200

MMsINC code: MMs03505984

• Type: Neutral
• Formula: C₂₆H₄₁NO₄
• SMILES: OC1CC2=CCC3C4CCC(C(CCC(=O)NCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H41NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h5,16,18-22,28H,4,6-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,18+,19+,20-,21+,22+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=147.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.617 g/mol
• logS: -7.37229
• SlogP: 4.5434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466256
• Sterimol/B1: 2.01667
• Sterimol/B2: 3.18426
• Sterimol/B3: 4.32517
• Sterimol/B4: 6.62247
• Sterimol/L: 23.1748

Surface and Volume Properties

• Accessible surface: 696.321
• Positive charged surface: 504.217
• Negative charged surface: 192.104
• Volume: 438.125
• Hydrophobic surface: 440.97
• Hydrophilic surface: 255.351

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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