PUBCHEM-ZINC02047771

MMsINC code: MMs02865566

• Type: Neutral
• Formula: C₁₂H₂₂N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C
• InChI: InChI=1/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=65.8024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.331 g/mol
• logS: -1.10429
• SlogP: -2.0677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461569
• Sterimol/B1: 2.28183
• Sterimol/B2: 3.10132
• Sterimol/B3: 3.84704
• Sterimol/B4: 5.90288
• Sterimol/L: 18.4155

Surface and Volume Properties

• Accessible surface: 568.265
• Positive charged surface: 371.612
• Negative charged surface: 196.653
• Volume: 283.25
• Hydrophobic surface: 240.551
• Hydrophilic surface: 327.714

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: 0
• Oprea's lead like rule: 1