ANALYTICONDISCOVERY-ZINC03839693

MMsINC code: MMs00026730

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₅
• SMILES: OC1C(NC(=O)CCN)C=C(CC1O)C(=O)NCCC(=O)N
• InChI: InChI=1/C13H22N4O5/c14-3-1-11(20)17-8-5-7(6-9(18)12(8)21)13(22)16-4-2-10(15)19/h5,8-9,12,18,21H,1-4,6,14H2,(H2,15,19)(H,16,22)(H,17,20)/t8-,9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=23.0297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.342 g/mol
• logS: 0.18947
• SlogP: -3.1365
• Reactive groups: 0

Topological Properties

• Globularity: 0.0551934
• Sterimol/B1: 3.01599
• Sterimol/B2: 3.65983
• Sterimol/B3: 3.73801
• Sterimol/B4: 6.39359
• Sterimol/L: 17.9545

Surface and Volume Properties

• Accessible surface: 583.161
• Positive charged surface: 430.801
• Negative charged surface: 152.36
• Volume: 286.625
• Hydrophobic surface: 233.34
• Hydrophilic surface: 349.821

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