BACHEM-ZINC02560844

MMsINC code: MMs00483957

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C20H22N2O6/c1-12(23)21-17(10-13-2-6-15(24)7-3-13)19(26)22-18(20(27)28)11-14-4-8-16(25)9-5-14/h2-9,17-18,24-25H,10-11H2,1H3,(H,21,23)(H,22,26)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=101.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.404 g/mol
• logS: -2.87372
• SlogP: 0.95704
• Reactive groups: 0

Topological Properties

• Globularity: 0.204312
• Sterimol/B1: 2.28341
• Sterimol/B2: 3.47204
• Sterimol/B3: 7.2835
• Sterimol/B4: 7.44977
• Sterimol/L: 15.8416

Surface and Volume Properties

• Accessible surface: 648.184
• Positive charged surface: 387.449
• Negative charged surface: 260.735
• Volume: 356.875
• Hydrophobic surface: 406.63
• Hydrophilic surface: 241.554

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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