PUBCHEM-ZINC03645434

MMsINC code: MMs03032651

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₇
• SMILES: OC(C(NC(=O)C)C(NC(=O)C)C=O)C(O)C(O)=O
• InChI: InChI=1/C10H16N2O7/c1-4(14)11-6(3-13)7(12-5(2)15)8(16)9(17)10(18)19/h3,6-9,16-17H,1-2H3,(H,11,14)(H,12,15)(H,18,19)/t6-,7+,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=57.1537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.245 g/mol
• logS: 0.42629
• SlogP: -2.9989
• Reactive groups: 1

Topological Properties

• Globularity: 0.142767
• Sterimol/B1: 3.13157
• Sterimol/B2: 3.71228
• Sterimol/B3: 4.28287
• Sterimol/B4: 6.10057
• Sterimol/L: 13.4802

Surface and Volume Properties

• Accessible surface: 479.366
• Positive charged surface: 281.585
• Negative charged surface: 197.782
• Volume: 236.125
• Hydrophobic surface: 203.729
• Hydrophilic surface: 275.637

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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