SIAL-ZINC04544326

MMsINC code: MMs03921789

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O1C(CCCCC)C1C\C=C\C\C=C\C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=23.6933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.58893
• SlogP: 5.4279
• Reactive groups: 1

Topological Properties

• Globularity: 0.028113
• Sterimol/B1: 2.3903
• Sterimol/B2: 3.4386
• Sterimol/B3: 3.90588
• Sterimol/B4: 8.19837
• Sterimol/L: 23.1025

Surface and Volume Properties

• Accessible surface: 730.842
• Positive charged surface: 531.012
• Negative charged surface: 199.83
• Volume: 361
• Hydrophobic surface: 527.542
• Hydrophilic surface: 203.3

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