PUBCHEM-ZINC06200613

MMsINC code: MMs03608050

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₅
• SMILES: OC1C(NC(=O)CCN)C=C(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C13H22N4O5/c1-6(12(15)21)16-13(22)7-4-8(11(20)9(18)5-7)17-10(19)2-3-14/h4,6,8-9,11,18,20H,2-3,5,14H2,1H3,(H2,15,21)(H,16,22)(H,17,19)/t6-,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=42.5533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.342 g/mol
• logS: -0.25582
• SlogP: -3.1381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582995
• Sterimol/B1: 2.13827
• Sterimol/B2: 2.94016
• Sterimol/B3: 4.54466
• Sterimol/B4: 7.07007
• Sterimol/L: 17.1662

Surface and Volume Properties

• Accessible surface: 572.394
• Positive charged surface: 409.218
• Negative charged surface: 163.177
• Volume: 286.5
• Hydrophobic surface: 215.069
• Hydrophilic surface: 357.325

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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