NCID-ZINC05706492

MMsINC code: MMs02487176

• Type: Neutral
• Formula: C₁₁H₁₄N₂O₇
• SMILES: O1C(CCC(O)=O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C11H14N2O7/c14-6-3-4-13(11(19)12-6)10-9(18)8(17)5(20-10)1-2-7(15)16/h3-5,8-10,17-18H,1-2H2,(H,15,16)(H,12,14,19)/t5-,8+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=31.9469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.24 g/mol
• logS: -0.15372
• SlogP: -1.6366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928471
• Sterimol/B1: 2.45278
• Sterimol/B2: 2.71268
• Sterimol/B3: 3.99995
• Sterimol/B4: 6.73006
• Sterimol/L: 14.2733

Surface and Volume Properties

• Accessible surface: 464.122
• Positive charged surface: 296.803
• Negative charged surface: 167.319
• Volume: 232.625
• Hydrophobic surface: 187.437
• Hydrophilic surface: 276.685

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1