NCID-ZINC05579174

MMsINC code: MMs02477487

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₈
• SMILES: OC(=O)C(N)CCC(=O)NC(CCC(=O)NO)C(=O)NCC(O)=O
• InChI: InChI=1/C12H20N4O8/c13-6(12(22)23)1-3-8(17)15-7(2-4-9(18)16-24)11(21)14-5-10(19)20/h6-7,24H,1-5,13H2,(H,14,21)(H,15,17)(H,16,18)(H,19,20)(H,22,23)/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=76.1107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.312 g/mol
• logS: 0.13195
• SlogP: -2.8503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577118
• Sterimol/B1: 3.18649
• Sterimol/B2: 3.45545
• Sterimol/B3: 3.95647
• Sterimol/B4: 8.39808
• Sterimol/L: 17.8873

Surface and Volume Properties

• Accessible surface: 607.779
• Positive charged surface: 391.896
• Negative charged surface: 215.883
• Volume: 295.375
• Hydrophobic surface: 155.307
• Hydrophilic surface: 452.472

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0