CHEMBLOCK-ZINC04722410

MMsINC code: MMs00573733

• Type: Neutral
• Formula: C₁₀H₂₀N₂O₇
• SMILES: OC(C(O)C(O)CO)C(O)C(NC(=O)C)NC(=O)C
• InChI: InChI=1/C10H20N2O7/c1-4(14)11-10(12-5(2)15)9(19)8(18)7(17)6(16)3-13/h6-10,13,16-19H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=73.0001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.277 g/mol
• logS: 1.18157
• SlogP: -3.9794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990914
• Sterimol/B1: 2.18529
• Sterimol/B2: 3.2525
• Sterimol/B3: 3.66301
• Sterimol/B4: 7.92903
• Sterimol/L: 15.3159

Surface and Volume Properties

• Accessible surface: 495.468
• Positive charged surface: 331.333
• Negative charged surface: 164.136
• Volume: 247.625
• Hydrophobic surface: 260.531
• Hydrophilic surface: 234.937

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