PUBCHEM-ZINC05820776

MMsINC code: MMs03399756

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: O1C2C(CC1CCCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=57.3591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -2.92566
• SlogP: 3.2833
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278659
• Sterimol/B1: 3.50492
• Sterimol/B2: 3.61171
• Sterimol/B3: 3.90254
• Sterimol/B4: 7.04259
• Sterimol/L: 23.8636

Surface and Volume Properties

• Accessible surface: 706.102
• Positive charged surface: 538.359
• Negative charged surface: 167.743
• Volume: 370.125
• Hydrophobic surface: 480.464
• Hydrophilic surface: 225.638

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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