PUBCHEM-ZINC06563236

MMsINC code: MMs03797232

• Type: Neutral
• Formula: C₂₀H₂₃NO₆
• SMILES: O1C(=CC(CC1OCCCCO)c1c2c(n(c1)C(=O)C)cccc2)C(O)=O
• InChI: InChI=1/C20H23NO6/c1-13(23)21-12-16(15-6-2-3-7-17(15)21)14-10-18(20(24)25)27-19(11-14)26-9-5-4-8-22/h2-3,6-7,10,12,14,19,22H,4-5,8-9,11H2,1H3,(H,24,25)/t14-,19-/m0/s1

Potential Energy
Epot(MMFF94)=60.3597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.405 g/mol
• logS: -3.0361
• SlogP: 2.889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690283
• Sterimol/B1: 3.06073
• Sterimol/B2: 3.73536
• Sterimol/B3: 5.38648
• Sterimol/B4: 8.4757
• Sterimol/L: 18.1865

Surface and Volume Properties

• Accessible surface: 656.782
• Positive charged surface: 427.574
• Negative charged surface: 224.728
• Volume: 349.75
• Hydrophobic surface: 446.748
• Hydrophilic surface: 210.034

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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