NCID-ZINC05706411

MMsINC code: MMs02487076

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₆
• SMILES: Oc1cc(ccc1O)\C=C/C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/b9-7-/t15-/m1/s1

Potential Energy
Epot(MMFF94)=109.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.388 g/mol
• logS: -3.31071
• SlogP: 1.03927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692002
• Sterimol/B1: 2.43926
• Sterimol/B2: 2.93225
• Sterimol/B3: 4.53267
• Sterimol/B4: 8.88381
• Sterimol/L: 16.3286

Surface and Volume Properties

• Accessible surface: 663.093
• Positive charged surface: 396.018
• Negative charged surface: 267.075
• Volume: 352.875
• Hydrophobic surface: 408.243
• Hydrophilic surface: 254.85

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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