PUBCHEM-ZINC06019954

MMsINC code: MMs03495107

• Type: Neutral
• Formula: C₁₆H₂₄O₅
• SMILES: OC1CC(=O)C(\C=C\C(O)C)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C16H24O5/c1-11(17)8-9-13-12(14(18)10-15(13)19)6-4-2-3-5-7-16(20)21/h2,4,8-9,11-14,17-18H,3,5-7,10H2,1H3,(H,20,21)/b4-2+,9-8+/t11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=36.8302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.363 g/mol
• logS: -1.50295
• SlogP: 1.6907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795617
• Sterimol/B1: 2.39419
• Sterimol/B2: 3.21209
• Sterimol/B3: 3.86777
• Sterimol/B4: 9.56618
• Sterimol/L: 16.1462

Surface and Volume Properties

• Accessible surface: 598.254
• Positive charged surface: 407.56
• Negative charged surface: 190.695
• Volume: 295.25
• Hydrophobic surface: 319.09
• Hydrophilic surface: 279.164

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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