CHEMBRIDGE-ZINC04159329

MMsINC code: MMs00763934

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(C(C)C)C(OC)=O)C
• InChI: InChI=1/C20H30N4O6/c1-11(2)17(20(29)30-4)24-16(26)10-22-18(27)12(3)23-19(28)15(21)9-13-5-7-14(25)8-6-13/h5-8,11-12,15,17,25H,9-10,21H2,1-4H3,(H,22,27)(H,23,28)(H,24,26)/t12-,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=113.221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.482 g/mol
• logS: -2.73316
• SlogP: -0.80333
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441253
• Sterimol/B1: 2.54831
• Sterimol/B2: 3.77748
• Sterimol/B3: 5.8835
• Sterimol/B4: 6.02526
• Sterimol/L: 23.6168

Surface and Volume Properties

• Accessible surface: 748.54
• Positive charged surface: 515.625
• Negative charged surface: 232.915
• Volume: 401.75
• Hydrophobic surface: 460.121
• Hydrophilic surface: 288.419

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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