FDA-ZINC03830761

MMsINC code: MMs01726685

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O\1C2C(C/C/1=C\CCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=51.7022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.53378
• SlogP: 3.4085
• Reactive groups: 0

Topological Properties

• Globularity: 0.032482
• Sterimol/B1: 3.04528
• Sterimol/B2: 4.08907
• Sterimol/B3: 4.16445
• Sterimol/B4: 6.36728
• Sterimol/L: 23.5473

Surface and Volume Properties

• Accessible surface: 711.024
• Positive charged surface: 524.84
• Negative charged surface: 186.184
• Volume: 362.75
• Hydrophobic surface: 469.922
• Hydrophilic surface: 241.102

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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