PUBCHEM-ZINC05167289

MMsINC code: MMs03219525

• Type: Neutral
• Formula: C₁₂H₂₁N₅O₅
• SMILES: O=C(NC(CCC(=O)N)C(=O)N)C(NC(=O)C)CCC(=O)N
• InChI: InChI=1/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=51.5242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.33 g/mol
• logS: -0.9461
• SlogP: -3.0078
• Reactive groups: 0

Topological Properties

• Globularity: 0.217553
• Sterimol/B1: 2.13207
• Sterimol/B2: 3.66792
• Sterimol/B3: 6.46721
• Sterimol/B4: 8.07411
• Sterimol/L: 14.5565

Surface and Volume Properties

• Accessible surface: 570.885
• Positive charged surface: 396.018
• Negative charged surface: 174.867
• Volume: 283
• Hydrophobic surface: 196.191
• Hydrophilic surface: 374.694

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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