CHEMBRIDGE-ZINC04702806

MMsINC code: MMs00778666

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₆
• SMILES: O=C1NC2C(NC1CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)CCCC2
• InChI: InChI=1/C20H25N3O6/c1-28-19(26)11-7-12(20(27)29-2)9-13(8-11)21-17(24)10-16-18(25)23-15-6-4-3-5-14(15)22-16/h7-9,14-16,22H,3-6,10H2,1-2H3,(H,21,24)(H,23,25)/t14-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=114.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.435 g/mol
• logS: -3.27662
• SlogP: 0.9876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385836
• Sterimol/B1: 1.969
• Sterimol/B2: 3.22017
• Sterimol/B3: 4.47364
• Sterimol/B4: 9.65684
• Sterimol/L: 19.5402

Surface and Volume Properties

• Accessible surface: 674.89
• Positive charged surface: 504.312
• Negative charged surface: 170.578
• Volume: 368.375
• Hydrophobic surface: 487.483
• Hydrophilic surface: 187.407

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