NANOSIN-ZINC04256061

MMsINC code: MMs02204499

• Type: Neutral
• Formula: C₃₆H₅₁BrO₂
• SMILES: Br\C(=C\c1ccccc1)\C(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)=O
• InChI: InChI=1/C36H51BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,22,24-25,28-32H,9-11,15-21,23H2,1-5H3/b33-22-/t25-,28-,29+,30-,31-,32+,35-,36+/m0/s1

Potential Energy
Epot(MMFF94)=283.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.706 g/mol
• logS: -14.3805
• SlogP: 10.4845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708802
• Sterimol/B1: 2.78058
• Sterimol/B2: 3.29265
• Sterimol/B3: 6.61915
• Sterimol/B4: 9.91076
• Sterimol/L: 22.2659

Surface and Volume Properties

• Accessible surface: 873.86
• Positive charged surface: 571.303
• Negative charged surface: 302.557
• Volume: 583.125
• Hydrophobic surface: 752.57
• Hydrophilic surface: 121.29

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