PUBCHEM-ZINC05820930

MMsINC code: MMs03399947

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: O1C(CCCCC)C1\C=C\C=C\C=C/C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=46.6206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -6.33091
• SlogP: 5.2039
• Reactive groups: 1

Topological Properties

• Globularity: 0.0190239
• Sterimol/B1: 2.82224
• Sterimol/B2: 3.63228
• Sterimol/B3: 5.20336
• Sterimol/B4: 7.03994
• Sterimol/L: 22.4165

Surface and Volume Properties

• Accessible surface: 726.178
• Positive charged surface: 488.146
• Negative charged surface: 238.032
• Volume: 354.25
• Hydrophobic surface: 545.48
• Hydrophilic surface: 180.698

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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