AURORAFEINCHEMIE-ZINC06719012

MMsINC code: MMs00479906

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1C2(CCC1(CC(O)=O)CO)C1(C(CCC2C)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C20H34O6/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/t13-,14+,15-,17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=164.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -2.00998
• SlogP: 1.9471
• Reactive groups: 0

Topological Properties

• Globularity: 0.185543
• Sterimol/B1: 2.51447
• Sterimol/B2: 3.96819
• Sterimol/B3: 4.22759
• Sterimol/B4: 7.88725
• Sterimol/L: 14.4771

Surface and Volume Properties

• Accessible surface: 548.968
• Positive charged surface: 409.348
• Negative charged surface: 139.62
• Volume: 353.75
• Hydrophobic surface: 301.332
• Hydrophilic surface: 247.636

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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