PUBCHEM-ZINC05510400

MMsINC code: MMs03291817

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O1C(CCCC(O)=O)C1C\C=C/C\C=C\C\C=C\CCCCC
• InChI: InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,10-9+,13-12-/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=39.8201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.90238
• SlogP: 5.4279
• Reactive groups: 1

Topological Properties

• Globularity: 0.0462614
• Sterimol/B1: 2.21607
• Sterimol/B2: 4.85136
• Sterimol/B3: 6.29158
• Sterimol/B4: 6.32495
• Sterimol/L: 22.7008

Surface and Volume Properties

• Accessible surface: 728.509
• Positive charged surface: 522.028
• Negative charged surface: 206.481
• Volume: 361.125
• Hydrophobic surface: 519.95
• Hydrophilic surface: 208.559

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