PUBCHEM-ZINC05978026

MMsINC code: MMs03473386

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: OC1CC(=O)/C(=C/C=C/CCCCC)/C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=68.1635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -4.82595
• SlogP: 4.2004
• Reactive groups: 1

Topological Properties

• Globularity: 0.081577
• Sterimol/B1: 2.6267
• Sterimol/B2: 3.73326
• Sterimol/B3: 4.62441
• Sterimol/B4: 9.1398
• Sterimol/L: 16.321

Surface and Volume Properties

• Accessible surface: 641.19
• Positive charged surface: 441.76
• Negative charged surface: 199.43
• Volume: 353
• Hydrophobic surface: 405.855
• Hydrophilic surface: 235.335

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1