ACROSORGANICS-ZINC04284410

MMsINC code: MMs00018077

• Type: Neutral
• Formula: C₃₅H₆₀O₂
• SMILES: O(C(=O)C(CCCC)CC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C35H60O2/c1-8-10-14-26(9-2)33(36)37-28-19-21-34(6)27(23-28)15-16-29-31-18-17-30(25(5)13-11-12-24(3)4)35(31,7)22-20-32(29)34/h15,24-26,28-32H,8-14,16-23H2,1-7H3/t25-,26+,28+,29+,30-,31+,32+,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=159.543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.863 g/mol
• logS: -13.4194
• SlogP: 10.156
• Reactive groups: 0

Topological Properties

• Globularity: 0.030003
• Sterimol/B1: 2.18813
• Sterimol/B2: 4.08536
• Sterimol/B3: 4.31484
• Sterimol/B4: 9.05777
• Sterimol/L: 25.8935

Surface and Volume Properties

• Accessible surface: 908.195
• Positive charged surface: 687.371
• Negative charged surface: 220.824
• Volume: 574
• Hydrophobic surface: 747.977
• Hydrophilic surface: 160.218

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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