PUBCHEM-ZINC03870991

MMsINC code: MMs03080103

• Type: Neutral
• Formula: C₁₁H₁₈N₂O₇
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(N)C=C1C(O)=O
• InChI: InChI=1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=76.2077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.272 g/mol
• logS: 0.40888
• SlogP: -3.1002
• Reactive groups: 0

Topological Properties

• Globularity: 0.241046
• Sterimol/B1: 2.05194
• Sterimol/B2: 2.35584
• Sterimol/B3: 5.76847
• Sterimol/B4: 8.54419
• Sterimol/L: 12.63

Surface and Volume Properties

• Accessible surface: 486.498
• Positive charged surface: 335.855
• Negative charged surface: 150.643
• Volume: 250.75
• Hydrophobic surface: 192.425
• Hydrophilic surface: 294.073

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0