PUBCHEM-ZINC06067827

MMsINC code: MMs03520789

• Type: Neutral
• Formula: C₂₆H₂₈O₂
• SMILES: O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C=C3Cc1ccccc1)C
• InChI: InChI=1/C26H28O2/c1-25-12-10-20(27)16-19(25)15-18(14-17-6-4-3-5-7-17)24-21-8-9-23(28)26(21,2)13-11-22(24)25/h3-7,10,12,15-16,21-22,24H,8-9,11,13-14H2,1-2H3/t21-,22-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=150.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.508 g/mol
• logS: -6.40818
• SlogP: 5.25227
• Reactive groups: 1

Topological Properties

• Globularity: 0.160149
• Sterimol/B1: 2.40682
• Sterimol/B2: 4.67539
• Sterimol/B3: 4.88575
• Sterimol/B4: 8.39848
• Sterimol/L: 14.545

Surface and Volume Properties

• Accessible surface: 595.436
• Positive charged surface: 348.852
• Negative charged surface: 246.584
• Volume: 373.875
• Hydrophobic surface: 471.81
• Hydrophilic surface: 123.626

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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