ASINEX-ZINC00778970

MMsINC code: MMs00158818

• Type: Neutral
• Formula: C₂₃H₂₅NO₆
• SMILES: O(CC)c1cc(ccc1O)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C23H25NO6/c1-4-30-18-11-16(9-10-17(18)26)20-19(21(27)15-7-5-13(2)6-8-15)22(28)23(29)24(20)12-14(3)25/h5-11,14,19-20,25-26H,4,12H2,1-3H3/t14-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=97.0678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.454 g/mol
• logS: -4.37517
• SlogP: 2.52712
• Reactive groups: 0

Topological Properties

• Globularity: 0.222741
• Sterimol/B1: 2.2034
• Sterimol/B2: 2.5454
• Sterimol/B3: 7.29326
• Sterimol/B4: 10.9751
• Sterimol/L: 15.9885

Surface and Volume Properties

• Accessible surface: 701.918
• Positive charged surface: 437.277
• Negative charged surface: 264.64
• Volume: 387.5
• Hydrophobic surface: 473.493
• Hydrophilic surface: 228.425

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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