PUBCHEM-ZINC05820798

MMsINC code: MMs03399795

• Type: Neutral
• Formula: C₂₀H₃₄O₇
• SMILES: OC1CC(O)C(\C=C\C(O)CCCCC)C1CC(=O)C(O)CCCC(O)=O
• InChI: InChI=1/C20H34O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-18,21-24H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=61.9692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.485 g/mol
• logS: -2.03883
• SlogP: 1.4167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0495596
• Sterimol/B1: 3.27691
• Sterimol/B2: 3.51711
• Sterimol/B3: 5.1563
• Sterimol/B4: 6.97624
• Sterimol/L: 23.3757

Surface and Volume Properties

• Accessible surface: 730.255
• Positive charged surface: 547.402
• Negative charged surface: 182.853
• Volume: 384.375
• Hydrophobic surface: 421.521
• Hydrophilic surface: 308.734

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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