PUBCHEM-ZINC05132141

MMsINC code: MMs03207101

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OCC=1CCCC(C)(C)C=1\C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C
• InChI: InChI=1/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10-,15-7-,16-13-

Potential Energy
Epot(MMFF94)=142.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -6.76063
• SlogP: 4.575
• Reactive groups: 0

Topological Properties

• Globularity: 0.156429
• Sterimol/B1: 2.41076
• Sterimol/B2: 2.4133
• Sterimol/B3: 6.01178
• Sterimol/B4: 6.19513
• Sterimol/L: 15.878

Surface and Volume Properties

• Accessible surface: 551.314
• Positive charged surface: 349.297
• Negative charged surface: 202.017
• Volume: 329.375
• Hydrophobic surface: 392.579
• Hydrophilic surface: 158.735

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1