SIAL-ZINC04544302

MMsINC code: MMs03921768

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

Potential Energy
Epot(MMFF94)=24.4691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.26908
• SlogP: 5.4279
• Reactive groups: 1

Topological Properties

• Globularity: 0.0187721
• Sterimol/B1: 2.27402
• Sterimol/B2: 3.08062
• Sterimol/B3: 3.22686
• Sterimol/B4: 8.27127
• Sterimol/L: 24.9959

Surface and Volume Properties

• Accessible surface: 733.255
• Positive charged surface: 527.681
• Negative charged surface: 205.573
• Volume: 359.625
• Hydrophobic surface: 528.264
• Hydrophilic surface: 204.991

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