SIAL-ZINC05274090

MMsINC code: MMs03927502

• 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)=39.5978 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: 0.162599
• Sterimol/B1: 3.01642
• Sterimol/B2: 3.66461
• Sterimol/B3: 4.55995
• Sterimol/B4: 6.36066
• Sterimol/L: 12.9758

Surface and Volume Properties

• Accessible surface: 463.776
• Positive charged surface: 308.305
• Negative charged surface: 155.472
• Volume: 227.75
• Hydrophobic surface: 173.561
• Hydrophilic surface: 290.215

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