CHEMBRIDGE-ZINC02989272

MMsINC code: MMs00746753

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=111.386 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: 0.0922897
• Sterimol/B1: 2.23377
• Sterimol/B2: 3.6553
• Sterimol/B3: 3.68481
• Sterimol/B4: 10.5468
• Sterimol/L: 15.5983

Surface and Volume Properties

• Accessible surface: 660.391
• Positive charged surface: 406.291
• Negative charged surface: 254.1
• Volume: 374.875
• Hydrophobic surface: 483.122
• Hydrophilic surface: 177.269

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