SIAL-ZINC05274089

MMsINC code: MMs03927500

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N)C(C)C)CCC(O)=O
• InChI: InChI=1/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8+/m1/s1

Potential Energy
Epot(MMFF94)=41.7576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.263 g/mol
• logS: -0.26059
• SlogP: -0.5961
• Reactive groups: 0

Topological Properties

• Globularity: 0.10708
• Sterimol/B1: 2.56102
• Sterimol/B2: 4.15089
• Sterimol/B3: 4.15699
• Sterimol/B4: 6.50461
• Sterimol/L: 12.2143

Surface and Volume Properties

• Accessible surface: 465.262
• Positive charged surface: 296.456
• Negative charged surface: 168.805
• Volume: 228.625
• Hydrophobic surface: 165.88
• Hydrophilic surface: 299.382

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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