CHEMBRIDGE-ZINC04844942

MMsINC code: MMs00801262

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅
• SMILES: O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NCCCC(O)=O
• InChI: InChI=1/C21H22N2O5/c1-28-17-11-9-16(10-12-17)20(26)23-18(14-15-6-3-2-4-7-15)21(27)22-13-5-8-19(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14-

Potential Energy
Epot(MMFF94)=117.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.416 g/mol
• logS: -4.17276
• SlogP: 2.4471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321099
• Sterimol/B1: 2.44639
• Sterimol/B2: 2.93758
• Sterimol/B3: 4.43972
• Sterimol/B4: 9.19028
• Sterimol/L: 21.0712

Surface and Volume Properties

• Accessible surface: 670.674
• Positive charged surface: 419.898
• Negative charged surface: 250.776
• Volume: 362.625
• Hydrophobic surface: 495.051
• Hydrophilic surface: 175.623

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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