NANOSIN-ZINC04256834

MMsINC code: MMs02204987

• Type: Neutral
• Formula: C₃₈H₆₀O₂
• SMILES: O(C(=O)C12CC3CC(C1)CC(C2)C3)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C38H60O2/c1-24(2)7-6-8-25(3)32-11-12-33-31-10-9-29-20-30(13-15-36(29,4)34(31)14-16-37(32,33)5)40-35(39)38-21-26-17-27(22-38)19-28(18-26)23-38/h9,24-28,30-34H,6-8,10-23H2,1-5H3/t25-,26-,27+,28-,30+,31-,32+,33+,34-,36+,37-,38-/m1/s1

Potential Energy
Epot(MMFF94)=218.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.896 g/mol
• logS: -14.3455
• SlogP: 10.156
• Reactive groups: 0

Topological Properties

• Globularity: 0.05578
• Sterimol/B1: 2.86422
• Sterimol/B2: 4.44303
• Sterimol/B3: 4.72731
• Sterimol/B4: 8.04432
• Sterimol/L: 24.2709

Surface and Volume Properties

• Accessible surface: 863.685
• Positive charged surface: 664.19
• Negative charged surface: 199.496
• Volume: 590.125
• Hydrophobic surface: 751.285
• Hydrophilic surface: 112.4

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