PUBCHEM-ZINC06563233

MMsINC code: MMs03797228

• 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)=62.4248 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: 0.126207
• Sterimol/B1: 2.17472
• Sterimol/B2: 3.03085
• Sterimol/B3: 7.54428
• Sterimol/B4: 7.72696
• Sterimol/L: 19.0078

Surface and Volume Properties

• Accessible surface: 664.667
• Positive charged surface: 433.785
• Negative charged surface: 226.402
• Volume: 350.25
• Hydrophobic surface: 452.123
• Hydrophilic surface: 212.544

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