IBS-ZINC02292959

MMsINC code: MMs01825493

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-18.3826 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: 0.0343404
• Sterimol/B1: 2.0743
• Sterimol/B2: 2.79124
• Sterimol/B3: 4.1006
• Sterimol/B4: 4.1725
• Sterimol/L: 19.4563

Surface and Volume Properties

• Accessible surface: 549.257
• Positive charged surface: 369.938
• Negative charged surface: 179.318
• Volume: 253
• Hydrophobic surface: 198.405
• Hydrophilic surface: 350.852

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