NCID-ZINC04099039

MMsINC code: MMs02382806

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₇
• SMILES: O1CCC(=C)C2(O)NC(=O)C1(NC2=O)C(O)C(O)(CO)C
• InChI: InChI=1/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=172.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.283 g/mol
• logS: -0.39271
• SlogP: -3.302
• Reactive groups: 0

Topological Properties

• Globularity: 0.163554
• Sterimol/B1: 2.70723
• Sterimol/B2: 3.82737
• Sterimol/B3: 4.54184
• Sterimol/B4: 5.54964
• Sterimol/L: 13.5836

Surface and Volume Properties

• Accessible surface: 452.177
• Positive charged surface: 290.389
• Negative charged surface: 161.787
• Volume: 250.875
• Hydrophobic surface: 173.534
• Hydrophilic surface: 278.643

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: 1
• Oprea's lead like rule: 0