ANALYTICONDISCOVERY-ZINC04235816

MMsINC code: MMs00031566

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₆
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)C2CCC2)C1
• InChI: InChI=1/C20H24N2O6/c1-11(23)12-5-7-14(8-6-12)21-20(25)28-16-10-27-17-15(9-26-18(16)17)22-19(24)13-3-2-4-13/h5-8,13,15-18H,2-4,9-10H2,1H3,(H,21,25)(H,22,24)/t15-,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=110.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.42 g/mol
• logS: -3.55567
• SlogP: 1.8888
• Reactive groups: 0

Topological Properties

• Globularity: 0.0196983
• Sterimol/B1: 3.07319
• Sterimol/B2: 3.51181
• Sterimol/B3: 3.61343
• Sterimol/B4: 5.58446
• Sterimol/L: 22.6166

Surface and Volume Properties

• Accessible surface: 672.802
• Positive charged surface: 338.123
• Negative charged surface: 168.304
• Volume: 359.75
• Hydrophobic surface: 515.522
• Hydrophilic surface: 157.28

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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