PUBCHEM-ZINC06521302

MMsINC code: MMs03779695

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₆
• SMILES: O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CCC(O)=O
• InChI: InChI=1/C13H18N2O6/c1-7-5-15(13(20)14-12(7)19)10-4-8(2-3-11(17)18)9(6-16)21-10/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)/t8-,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=14.9774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.295 g/mol
• logS: -0.65131
• SlogP: 0.0303
• Reactive groups: 0

Topological Properties

• Globularity: 0.113974
• Sterimol/B1: 2.57057
• Sterimol/B2: 3.9224
• Sterimol/B3: 4.99745
• Sterimol/B4: 7.21144
• Sterimol/L: 14.6537

Surface and Volume Properties

• Accessible surface: 514.429
• Positive charged surface: 339.265
• Negative charged surface: 175.164
• Volume: 262.875
• Hydrophobic surface: 254.618
• Hydrophilic surface: 259.811

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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