PUBCHEM-ZINC06273216

MMsINC code: MMs03652030

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1CCC(=O)CCCCC
• InChI: InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+/t16-,17+,19-/m1/s1

Potential Energy
Epot(MMFF94)=36.7911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.04229
• SlogP: 3.6833
• Reactive groups: 1

Topological Properties

• Globularity: 0.0359941
• Sterimol/B1: 2.92889
• Sterimol/B2: 3.40828
• Sterimol/B3: 3.70635
• Sterimol/B4: 8.89818
• Sterimol/L: 21.3494

Surface and Volume Properties

• Accessible surface: 696.353
• Positive charged surface: 504.893
• Negative charged surface: 191.46
• Volume: 365.375
• Hydrophobic surface: 457.405
• Hydrophilic surface: 238.948

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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