NANOSIN-ZINC04256835

MMsINC code: MMs02204988

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=229.308 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: 0.0921365
• Sterimol/B1: 2.38653
• Sterimol/B2: 3.5224
• Sterimol/B3: 6.04106
• Sterimol/B4: 10.2425
• Sterimol/L: 19.7958

Surface and Volume Properties

• Accessible surface: 855.286
• Positive charged surface: 659.991
• Negative charged surface: 195.294
• Volume: 588.25
• Hydrophobic surface: 743.611
• Hydrophilic surface: 111.675

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