PUBCHEM-ZINC06268557

MMsINC code: MMs03649370

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=133.616 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: 0.117938
• Sterimol/B1: 3.17668
• Sterimol/B2: 3.3012
• Sterimol/B3: 5.09734
• Sterimol/B4: 7.58651
• Sterimol/L: 18.5043

Surface and Volume Properties

• Accessible surface: 633.939
• Positive charged surface: 400.334
• Negative charged surface: 233.605
• Volume: 401.375
• Hydrophobic surface: 519.288
• Hydrophilic surface: 114.651

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