PUBCHEM-ZINC06072464

MMsINC code: MMs03525295

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC(=O)\C=C(/C=C/C=C(/C=C\C=1C(CCCC=1C)(C)C)\C)\C
• InChI: InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11-,15-8+,16-14+

Potential Energy
Epot(MMFF94)=151.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -7.59743
• SlogP: 5.6026
• Reactive groups: 0

Topological Properties

• Globularity: 0.391589
• Sterimol/B1: 2.67202
• Sterimol/B2: 2.69576
• Sterimol/B3: 5.79373
• Sterimol/B4: 8.29994
• Sterimol/L: 12.1992

Surface and Volume Properties

• Accessible surface: 516.574
• Positive charged surface: 350.224
• Negative charged surface: 166.35
• Volume: 323.125
• Hydrophobic surface: 413.422
• Hydrophilic surface: 103.152

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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