NCID-ZINC06010085

MMsINC code: MMs02516811

• Type: Neutral
• Formula: C₂₅H₄₃NO₈
• SMILES: O1CC(C\C=C\C(C(O)C)C)C(O)C(O)C1C(O)\C(=C/C(OCCCCCCCC(=O)N)=O)\C
• InChI: InChI=1/C25H43NO8/c1-16(18(3)27)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(26)28/h9-10,14,16,18-19,22-25,27,30-32H,4-8,11-13,15H2,1-3H3,(H2,26,28)/b10-9+,17-14+/t16-,18+,19-,22-,23-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=94.2584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.618 g/mol
• logS: -2.98745
• SlogP: 1.3627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0274817
• Sterimol/B1: 2.96675
• Sterimol/B2: 3.98731
• Sterimol/B3: 4.70227
• Sterimol/B4: 10.1604
• Sterimol/L: 27.2525

Surface and Volume Properties

• Accessible surface: 889.058
• Positive charged surface: 670.83
• Negative charged surface: 218.228
• Volume: 486.625
• Hydrophobic surface: 553.7
• Hydrophilic surface: 335.358

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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