PUBCHEM-ZINC05134848

MMsINC code: MMs03209818

• Type: Neutral
• Formula: C₉H₁₄N₂O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C(O)CC(=O)NC1=O
• InChI: InChI=1/C9H14N2O7/c12-2-3-6(15)7(16)8(18-3)11-5(14)1-4(13)10-9(11)17/h3,5-8,12,14-16H,1-2H2,(H,10,13,17)/t3-,5+,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=21.5383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.218 g/mol
• logS: 0.84081
• SlogP: -3.3143
• Reactive groups: 0

Topological Properties

• Globularity: 0.17416
• Sterimol/B1: 2.74933
• Sterimol/B2: 4.02162
• Sterimol/B3: 4.20449
• Sterimol/B4: 4.41794
• Sterimol/L: 12.1398

Surface and Volume Properties

• Accessible surface: 437.416
• Positive charged surface: 309.109
• Negative charged surface: 128.307
• Volume: 212.5
• Hydrophobic surface: 143.037
• Hydrophilic surface: 294.379

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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