ANALYTICONDISCOVERY-ZINC03838817

MMsINC code: MMs00026198

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₅
• SMILES: OC1C(NC(=O)CCN)C=C(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C12H20N4O5/c13-2-1-10(19)16-7-3-6(4-8(17)11(7)20)12(21)15-5-9(14)18/h3,7-8,11,17,20H,1-2,4-5,13H2,(H2,14,18)(H,15,21)(H,16,19)/t7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=36.3538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.315 g/mol
• logS: 0.07139
• SlogP: -3.5266
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653847
• Sterimol/B1: 2.95771
• Sterimol/B2: 3.72125
• Sterimol/B3: 3.94015
• Sterimol/B4: 5.83452
• Sterimol/L: 16.8919

Surface and Volume Properties

• Accessible surface: 551.672
• Positive charged surface: 402.766
• Negative charged surface: 148.907
• Volume: 269
• Hydrophobic surface: 195.941
• Hydrophilic surface: 355.731

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0