PUBCHEM-ZINC06308032

MMsINC code: MMs03668936

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₆
• SMILES: o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CC(O)=O)/CC(CC1=O)(C)C
• InChI: InChI=1/C20H24N2O6/c1-20(2)8-12(21-10-17(26)27)18(15(25)9-20)14(24)7-6-11-19-13(23)4-3-5-16(19)28-22-11/h18H,3-10H2,1-2H3,(H,26,27)/b21-12-/t18-/m1/s1

Potential Energy
Epot(MMFF94)=82.0775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.42 g/mol
• logS: -2.81252
• SlogP: 2.22614
• Reactive groups: 1

Topological Properties

• Globularity: 0.0800766
• Sterimol/B1: 2.99614
• Sterimol/B2: 4.07858
• Sterimol/B3: 5.01902
• Sterimol/B4: 7.71155
• Sterimol/L: 15.9258

Surface and Volume Properties

• Accessible surface: 633.443
• Positive charged surface: 391.397
• Negative charged surface: 242.046
• Volume: 354.5
• Hydrophobic surface: 395.275
• Hydrophilic surface: 238.168

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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