PUBCHEM-ZINC05820761

MMsINC code: MMs03399737

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C(CCCC(O)=O)C1\C=C/C=C\C=C\C=C\C(O)CCCCC
• InChI: InChI=1/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4+,7-5-,13-9+,14-10-/t17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=37.1391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -5.3125
• SlogP: 4.1747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0271118
• Sterimol/B1: 3.01365
• Sterimol/B2: 3.56982
• Sterimol/B3: 4.23122
• Sterimol/B4: 6.35664
• Sterimol/L: 24.4919

Surface and Volume Properties

• Accessible surface: 709.292
• Positive charged surface: 468.281
• Negative charged surface: 241.01
• Volume: 361.625
• Hydrophobic surface: 521.321
• Hydrophilic surface: 187.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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