ASINEX-ZINC04870663

MMsINC code: MMs00390607

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O(CC)c1ccc(cc1OC)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C24H27NO6/c1-5-31-18-11-10-17(14-19(18)30-4)21-20(22(26)16-8-6-15(2)7-9-16)23(27)24(28)25(21)12-13-29-3/h6-11,14,20-21H,5,12-13H2,1-4H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=109.662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -4.80547
• SlogP: 3.09572
• Reactive groups: 0

Topological Properties

• Globularity: 0.216423
• Sterimol/B1: 2.32816
• Sterimol/B2: 4.71693
• Sterimol/B3: 6.44633
• Sterimol/B4: 11.568
• Sterimol/L: 16.8818

Surface and Volume Properties

• Accessible surface: 732.396
• Positive charged surface: 513.42
• Negative charged surface: 218.977
• Volume: 409.875
• Hydrophobic surface: 605.075
• Hydrophilic surface: 127.321

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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