PUBCHEM-ZINC03874785

MMsINC code: MMs03082570

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(\C=C/C(O)CCCCC)C1C\C=C/CCCC(O)=O
• 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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12-/t15-,16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=73.5224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.25038
• SlogP: 3.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584081
• Sterimol/B1: 3.58774
• Sterimol/B2: 4.32035
• Sterimol/B3: 4.84542
• Sterimol/B4: 7.20858
• Sterimol/L: 19.4213

Surface and Volume Properties

• Accessible surface: 678.607
• Positive charged surface: 491.359
• Negative charged surface: 187.248
• Volume: 364.375
• Hydrophobic surface: 421.706
• Hydrophilic surface: 256.901

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