IBS-ZINC04834851

MMsINC code: MMs01899860

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₆
• SMILES: OC(=O)C(NC(=O)NCCNC(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)/t5-,6+

Potential Energy
Epot(MMFF94)=-18.3583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.276 g/mol
• logS: -0.26422
• SlogP: -1.469
• Reactive groups: 1

Topological Properties

• Globularity: 0.0216093
• Sterimol/B1: 2.4351
• Sterimol/B2: 2.53253
• Sterimol/B3: 3.57341
• Sterimol/B4: 5.12534
• Sterimol/L: 19.3943

Surface and Volume Properties

• Accessible surface: 553.168
• Positive charged surface: 374.601
• Negative charged surface: 178.567
• Volume: 252.375
• Hydrophobic surface: 199.969
• Hydrophilic surface: 353.199

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 1
• Oprea's lead like rule: 0