PUBCHEM-ZINC05978049

MMsINC code: MMs03473410

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: OC1CC(O)C(C\C=C\CCCC(O)=O)C1CCC(=O)CCCCC
• InChI: InChI=1/C20H34O5/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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+/t16-,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=47.9174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -3.1481
• SlogP: 3.4751
• Reactive groups: 1

Topological Properties

• Globularity: 0.0354198
• Sterimol/B1: 2.74171
• Sterimol/B2: 3.3177
• Sterimol/B3: 4.20815
• Sterimol/B4: 7.66111
• Sterimol/L: 22.5866

Surface and Volume Properties

• Accessible surface: 699.774
• Positive charged surface: 525.713
• Negative charged surface: 174.061
• Volume: 369.125
• Hydrophobic surface: 456.312
• Hydrophilic surface: 243.462

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