PUBCHEM-ZINC06168408

MMsINC code: MMs03576907

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₅
• SMILES: Oc1c(cc(cc1C(C)(C)C)CCC(=O)NNC(=O)\C=C/C(O)=O)C(C)(C)C
• InChI: InChI=1/C21H30N2O5/c1-20(2,3)14-11-13(12-15(19(14)28)21(4,5)6)7-8-16(24)22-23-17(25)9-10-18(26)27/h9-12,28H,7-8H2,1-6H3,(H,22,24)(H,23,25)(H,26,27)/b10-9-

Potential Energy
Epot(MMFF94)=132.277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.48 g/mol
• logS: -5.31086
• SlogP: 2.70797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0709777
• Sterimol/B1: 2.39583
• Sterimol/B2: 4.05242
• Sterimol/B3: 4.19799
• Sterimol/B4: 9.77972
• Sterimol/L: 18.5688

Surface and Volume Properties

• Accessible surface: 691.769
• Positive charged surface: 445.761
• Negative charged surface: 246.007
• Volume: 386.75
• Hydrophobic surface: 391.231
• Hydrophilic surface: 300.538

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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