PUBCHEM-ZINC04787862

MMsINC code: MMs03171321

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₆
• SMILES: O1C(CO)C(O)C(NC(=O)C)C(NC(=O)C)C1O
• InChI: InChI=1/C10H18N2O6/c1-4(14)11-7-8(12-5(2)15)10(17)18-6(3-13)9(7)16/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8+,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=51.0368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.262 g/mol
• logS: 0.48501
• SlogP: -2.9338
• Reactive groups: 0

Topological Properties

• Globularity: 0.26752
• Sterimol/B1: 2.5309
• Sterimol/B2: 3.50905
• Sterimol/B3: 3.97307
• Sterimol/B4: 7.75423
• Sterimol/L: 12.2079

Surface and Volume Properties

• Accessible surface: 469.135
• Positive charged surface: 325.828
• Negative charged surface: 143.307
• Volume: 231.625
• Hydrophobic surface: 264.974
• Hydrophilic surface: 204.161

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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