NCID-ZINC04823010

MMsINC code: MMs02409819

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₇
• SMILES: Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C22H32N4O7/c1-10(2)16(21(31)26-9-5-6-14(26)22(32)33)24-20(30)17(12(4)27)25-19(29)13-8-7-11(3)18(28)15(13)23/h7-8,10,12,14,16-17,27-28H,5-6,9,23H2,1-4H3,(H,24,30)(H,25,29)(H,32,33)/t12-,14+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=150.108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.519 g/mol
• logS: -2.6932
• SlogP: -0.02158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865785
• Sterimol/B1: 2.54986
• Sterimol/B2: 2.95488
• Sterimol/B3: 6.7041
• Sterimol/B4: 7.55716
• Sterimol/L: 19.8643

Surface and Volume Properties

• Accessible surface: 738.831
• Positive charged surface: 498.621
• Negative charged surface: 240.21
• Volume: 431.25
• Hydrophobic surface: 440.455
• Hydrophilic surface: 298.376

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0