PUBCHEM-ZINC05550772

MMsINC code: MMs03304582

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O1C2CC(C(CCCCCCC(O)=O)C2\C=C\C(O)CCCCC)C1=O
• InChI: InChI=1/C21H34O5/c1-2-3-6-9-15(22)12-13-17-16(18-14-19(17)26-21(18)25)10-7-4-5-8-11-20(23)24/h12-13,15-19,22H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16+,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=43.9745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -4.60578
• SlogP: 4.0867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0294248
• Sterimol/B1: 2.90521
• Sterimol/B2: 2.95864
• Sterimol/B3: 4.01141
• Sterimol/B4: 7.88902
• Sterimol/L: 23.7198

Surface and Volume Properties

• Accessible surface: 714.512
• Positive charged surface: 520.612
• Negative charged surface: 193.9
• Volume: 381.125
• Hydrophobic surface: 484.534
• Hydrophilic surface: 229.978

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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