CHEMBRIDGE-ZINC02983277

MMsINC code: MMs00745037

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C20H22N2O5/c1-13(23)21-17(11-14-5-3-2-4-6-14)19(25)22-18(20(26)27)12-15-7-9-16(24)10-8-15/h2-10,17-18,24H,11-12H2,1H3,(H,21,23)(H,22,25)(H,26,27)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=98.1626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -3.23567
• SlogP: 1.25144
• Reactive groups: 0

Topological Properties

• Globularity: 0.218174
• Sterimol/B1: 2.24794
• Sterimol/B2: 4.14517
• Sterimol/B3: 6.97918
• Sterimol/B4: 7.12638
• Sterimol/L: 15.0875

Surface and Volume Properties

• Accessible surface: 635.445
• Positive charged surface: 378.423
• Negative charged surface: 257.022
• Volume: 349.875
• Hydrophobic surface: 443.767
• Hydrophilic surface: 191.678

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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