PUBCHEM-ZINC06266568

MMsINC code: MMs03647845

• Type: Neutral
• Formula: C₂₇H₃₂O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#Cc1ccccc1
• InChI: InChI=1/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23-,24+,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=137.247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.551 g/mol
• logS: -7.16021
• SlogP: 5.30111
• Reactive groups: 1

Topological Properties

• Globularity: 0.158664
• Sterimol/B1: 3.78429
• Sterimol/B2: 4.68987
• Sterimol/B3: 4.83622
• Sterimol/B4: 6.54819
• Sterimol/L: 16.1955

Surface and Volume Properties

• Accessible surface: 637.152
• Positive charged surface: 402.85
• Negative charged surface: 234.302
• Volume: 404
• Hydrophobic surface: 523.516
• Hydrophilic surface: 113.636

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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