NANOSIN-ZINC04256691

MMsINC code: MMs02204888

• Type: Neutral
• Formula: C₃₅H₅₈O₂
• SMILES: O(C(=O)CC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C35H58O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h14,24-26,28-32H,6-13,15-23H2,1-5H3/t25-,28-,29+,30-,31-,32+,34-,35+/m0/s1

Potential Energy
Epot(MMFF94)=210.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.847 g/mol
• logS: -13.6308
• SlogP: 9.91
• Reactive groups: 1

Topological Properties

• Globularity: 0.0595405
• Sterimol/B1: 3.90212
• Sterimol/B2: 4.5009
• Sterimol/B3: 4.52841
• Sterimol/B4: 8.9911
• Sterimol/L: 22.6678

Surface and Volume Properties

• Accessible surface: 850.109
• Positive charged surface: 654.67
• Negative charged surface: 195.439
• Volume: 560.5
• Hydrophobic surface: 734.518
• Hydrophilic surface: 115.591

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0