PUBCHEM-ZINC05820805

MMsINC code: MMs03399809

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O\1C2C(C/C/1=C\CCCC(O)=O)C(\C=C\C(OC)CCCCC)C(O)C2
• InChI: InChI=1/C21H34O5/c1-3-4-5-8-15(25-2)11-12-17-18-13-16(9-6-7-10-21(23)24)26-20(18)14-19(17)22/h9,11-12,15,17-20,22H,3-8,10,13-14H2,1-2H3,(H,23,24)/b12-11+,16-9-/t15-,17+,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=62.5211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -2.87896
• SlogP: 4.0626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362195
• Sterimol/B1: 3.41979
• Sterimol/B2: 4.22981
• Sterimol/B3: 4.34881
• Sterimol/B4: 6.45353
• Sterimol/L: 23.6089

Surface and Volume Properties

• Accessible surface: 725.128
• Positive charged surface: 557.615
• Negative charged surface: 167.513
• Volume: 381.375
• Hydrophobic surface: 520.716
• Hydrophilic surface: 204.412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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