PUBCHEM-ZINC06795256

MMsINC code: MMs03862800

• Type: Neutral
• Formula: C₂₆H₃₄O
• SMILES: O=C/1CC2CCC3C(CCC4(C3CCC4)C)C2(C\C\1=C\c1ccccc1)C
• InChI: InChI=1/C26H34O/c1-25-13-6-9-22(25)21-11-10-20-16-24(27)19(15-18-7-4-3-5-8-18)17-26(20,2)23(21)12-14-25/h3-5,7-8,15,20-23H,6,9-14,16-17H2,1-2H3/b19-15+/t20-,21+,22-,23-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=164.334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.557 g/mol
• logS: -9.22661
• SlogP: 6.6818
• Reactive groups: 1

Topological Properties

• Globularity: 0.171863
• Sterimol/B1: 2.23486
• Sterimol/B2: 3.49206
• Sterimol/B3: 5.78936
• Sterimol/B4: 7.89055
• Sterimol/L: 15.5083

Surface and Volume Properties

• Accessible surface: 589.713
• Positive charged surface: 392.64
• Negative charged surface: 197.073
• Volume: 382.375
• Hydrophobic surface: 523.651
• Hydrophilic surface: 66.062

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