PUBCHEM-ZINC05599126

MMsINC code: MMs03319123

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1C(C\C=C\C=C\C(O)C(CC(CC)C(O)C(OC)C(O)CC1=O)C)C
• InChI: InChI=1/C20H34O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-17,19-22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,16+,17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=142.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -2.30933
• SlogP: 1.9744
• Reactive groups: 0

Topological Properties

• Globularity: 0.150553
• Sterimol/B1: 3.1932
• Sterimol/B2: 4.79368
• Sterimol/B3: 4.86408
• Sterimol/B4: 6.73179
• Sterimol/L: 14.5341

Surface and Volume Properties

• Accessible surface: 591.664
• Positive charged surface: 420.342
• Negative charged surface: 171.322
• Volume: 373.375
• Hydrophobic surface: 390.815
• Hydrophilic surface: 200.849

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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