ASINEX-ZINC04820200

MMsINC code: MMs00374864

• Type: Neutral
• Formula: C₂₂H₂₃NO₆
• SMILES: O(CC)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccc(O)cc1
• InChI: InChI=1/C22H23NO6/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(24)9-5-14)23(12-13-28-2)22(27)21(18)26/h4-11,18-19,24H,3,12-13H2,1-2H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=92.3374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.427 g/mol
• logS: -3.91922
• SlogP: 2.4843
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858654
• Sterimol/B1: 4.24944
• Sterimol/B2: 4.29433
• Sterimol/B3: 6.44974
• Sterimol/B4: 7.36268
• Sterimol/L: 17.484

Surface and Volume Properties

• Accessible surface: 679.519
• Positive charged surface: 441.708
• Negative charged surface: 237.811
• Volume: 373.875
• Hydrophobic surface: 504.842
• Hydrophilic surface: 174.677

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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