PUBCHEM-ZINC06470885

MMsINC code: MMs03751862

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/C(C(O)=O)C)\C1C(=O)CCCC1=O
• InChI: InChI=1/C21H26N2O6/c1-11(20(27)28)22-12(18-14(24)5-4-6-15(18)25)7-8-13-19-16(26)9-21(2,3)10-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-12+/t11-/m0/s1

Potential Energy
Epot(MMFF94)=99.1954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.447 g/mol
• logS: -3.13973
• SlogP: 2.61464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0898291
• Sterimol/B1: 2.42152
• Sterimol/B2: 2.72459
• Sterimol/B3: 4.98389
• Sterimol/B4: 9.1686
• Sterimol/L: 15.7005

Surface and Volume Properties

• Accessible surface: 649.318
• Positive charged surface: 403.499
• Negative charged surface: 245.819
• Volume: 370.625
• Hydrophobic surface: 410.738
• Hydrophilic surface: 238.58

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