PUBCHEM-ZINC05356856

MMsINC code: MMs03247289

• Type: Neutral
• Formula: C₂₇H₃₂O₃
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)CC(=O)c1ccccc1
• InChI: InChI=1/C27H32O3/c1-25-13-10-20(28)16-19(25)8-9-21-22(25)11-14-26(2)23(21)12-15-27(26,30)17-24(29)18-6-4-3-5-7-18/h3-7,10,13,16,21-23,30H,8-9,11-12,14-15,17H2,1-2H3/t21-,22-,23-,25+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=168.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.55 g/mol
• logS: -6.86737
• SlogP: 5.2984
• Reactive groups: 1

Topological Properties

• Globularity: 0.183703
• Sterimol/B1: 2.31732
• Sterimol/B2: 3.03453
• Sterimol/B3: 5.4644
• Sterimol/B4: 9.09979
• Sterimol/L: 15.8523

Surface and Volume Properties

• Accessible surface: 616.461
• Positive charged surface: 391.003
• Negative charged surface: 225.458
• Volume: 403.875
• Hydrophobic surface: 494.46
• Hydrophilic surface: 122.001

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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