SPECS-ZINC04666683

MMsINC code: MMs03942881

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₆
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C13H16N2O6/c16-8(14-5-9(17)18)4-15-12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t6-,7+,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=57.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.279 g/mol
• logS: -0.272
• SlogP: -1.1737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663877
• Sterimol/B1: 2.16038
• Sterimol/B2: 3.54412
• Sterimol/B3: 4.49984
• Sterimol/B4: 4.62528
• Sterimol/L: 16.9092

Surface and Volume Properties

• Accessible surface: 507.534
• Positive charged surface: 338.704
• Negative charged surface: 168.83
• Volume: 256.5
• Hydrophobic surface: 219.355
• Hydrophilic surface: 288.179

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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