ASINEX-ZINC04129505

MMsINC code: MMs00306721

• Type: Neutral
• Formula: C₂₀H₂₃NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1c2c(ccc1C(OC)=O)cccc2
• InChI: InChI=1/C20H23NO8/c1-10(23)21-15-17(25)16(24)14(9-22)28-20(15)29-18-12-6-4-3-5-11(12)7-8-13(18)19(26)27-2/h3-8,14-17,20,22,24-25H,9H2,1-2H3,(H,21,23)/t14-,15-,16+,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=144.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.403 g/mol
• logS: -3.43939
• SlogP: -0.0511
• Reactive groups: 0

Topological Properties

• Globularity: 0.235889
• Sterimol/B1: 2.51847
• Sterimol/B2: 2.7932
• Sterimol/B3: 5.60411
• Sterimol/B4: 10.0543
• Sterimol/L: 13.216

Surface and Volume Properties

• Accessible surface: 607.75
• Positive charged surface: 411.174
• Negative charged surface: 187.456
• Volume: 364.5
• Hydrophobic surface: 432.64
• Hydrophilic surface: 175.11

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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