PUBCHEM-ZINC05956829

MMsINC code: MMs03459917

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C=C(CC)C(=O)NC1=O
• InChI: InChI=1/C12H18N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h3,6-9,11,15-18H,2,4H2,1H3,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1

Potential Energy
Epot(MMFF94)=47.6436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.283 g/mol
• logS: -0.20128
• SlogP: -2.368
• Reactive groups: 0

Topological Properties

• Globularity: 0.132638
• Sterimol/B1: 2.23469
• Sterimol/B2: 4.56312
• Sterimol/B3: 5.51566
• Sterimol/B4: 5.82891
• Sterimol/L: 13.8666

Surface and Volume Properties

• Accessible surface: 504.684
• Positive charged surface: 347.853
• Negative charged surface: 156.831
• Volume: 255.5
• Hydrophobic surface: 208.974
• Hydrophilic surface: 295.71

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