AURORAFEINCHEMIE-ZINC04073554

MMsINC code: MMs00466443

• Type: Neutral
• Formula: C₂₆H₃₄O
• SMILES: O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/c1ccccc1
• InChI: InChI=1/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16-/t20-,21+,22+,23+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=245.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.557 g/mol
• logS: -8.59971
• SlogP: 6.6818
• Reactive groups: 1

Topological Properties

• Globularity: 0.0980933
• Sterimol/B1: 2.33623
• Sterimol/B2: 4.15654
• Sterimol/B3: 4.22823
• Sterimol/B4: 5.56253
• Sterimol/L: 17.9988

Surface and Volume Properties

• Accessible surface: 599.055
• Positive charged surface: 413.933
• Negative charged surface: 185.122
• Volume: 377.125
• Hydrophobic surface: 554.762
• Hydrophilic surface: 44.293

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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