CHEMBRIDGE-ZINC02989271

MMsINC code: MMs00746751

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₆
• SMILES: O1c2cc(ccc2OC1)CC(NC(=O)c1ccccc1)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C22H22N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13H2,(H,23,25)(H,27,28)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=117.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.426 g/mol
• logS: -3.93028
• SlogP: 1.83197
• Reactive groups: 0

Topological Properties

• Globularity: 0.131561
• Sterimol/B1: 2.097
• Sterimol/B2: 3.92397
• Sterimol/B3: 4.00835
• Sterimol/B4: 11.8625
• Sterimol/L: 14.7081

Surface and Volume Properties

• Accessible surface: 661.417
• Positive charged surface: 404.417
• Negative charged surface: 256.999
• Volume: 375.375
• Hydrophobic surface: 475.72
• Hydrophilic surface: 185.697

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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