PUBCHEM-ZINC06381166

MMsINC code: MMs03695392

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₆
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(CCC)C(O)=O)C
• InChI: InChI=1/C13H21N3O6/c1-3-4-9(13(20)21)16-12(19)8(14)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+/t8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=46.5393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.326 g/mol
• logS: -1.58107
• SlogP: -1.4714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583098
• Sterimol/B1: 2.46317
• Sterimol/B2: 2.46414
• Sterimol/B3: 5.77706
• Sterimol/B4: 7.35395
• Sterimol/L: 19.7168

Surface and Volume Properties

• Accessible surface: 600.043
• Positive charged surface: 402.722
• Negative charged surface: 197.321
• Volume: 292
• Hydrophobic surface: 315.138
• Hydrophilic surface: 284.905

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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