IBS-ZINC02090935

MMsINC code: MMs01782229

• Type: Neutral
• Formula: C₃₂H₄₈O₂
• SMILES: OC1C(C2CCC3(C(C=CC4=C5CC(CCC5(CCC34C)C)(CO)C)C2(CC1C#C)C)C)(C)C
• InChI: InChI=1/C32H48O2/c1-9-21-18-30(6)24(27(2,3)26(21)34)12-13-32(8)25(30)11-10-22-23-19-28(4,20-33)14-15-29(23,5)16-17-31(22,32)7/h1,10-11,21,24-26,33-34H,12-20H2,2-8H3/t21-,24-,25+,26+,28+,29-,30+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=307.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.734 g/mol
• logS: -8.50714
• SlogP: 6.92071
• Reactive groups: 0

Topological Properties

• Globularity: 0.129096
• Sterimol/B1: 3.76368
• Sterimol/B2: 4.23082
• Sterimol/B3: 5.16521
• Sterimol/B4: 7.14589
• Sterimol/L: 17.1167

Surface and Volume Properties

• Accessible surface: 683.31
• Positive charged surface: 461.655
• Negative charged surface: 221.655
• Volume: 495.25
• Hydrophobic surface: 499.62
• Hydrophilic surface: 183.69

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0