CHEMBRIDGE-ZINC04881813

MMsINC code: MMs00808488

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: O1CCCC1CNc1ccc(cc1N1C(=O)C2C(CC=CC2)C1=O)C(O)=O
• InChI: InChI=1/C20H22N2O5/c23-18-14-5-1-2-6-15(14)19(24)22(18)17-10-12(20(25)26)7-8-16(17)21-11-13-4-3-9-27-13/h1-2,7-8,10,13-15,21H,3-6,9,11H2,(H,25,26)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=94.9713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -2.40947
• SlogP: 2.4313
• Reactive groups: 0

Topological Properties

• Globularity: 0.107655
• Sterimol/B1: 3.93553
• Sterimol/B2: 4.02776
• Sterimol/B3: 4.29964
• Sterimol/B4: 10.5375
• Sterimol/L: 13.2557

Surface and Volume Properties

• Accessible surface: 618.19
• Positive charged surface: 408.43
• Negative charged surface: 209.76
• Volume: 342.125
• Hydrophobic surface: 420.729
• Hydrophilic surface: 197.461

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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