PUBCHEM-ZINC06468012

MMsINC code: MMs03749677

• Type: Neutral
• Formula: C₈H₁₆N₂O₆
• SMILES: O(C(C(N)C(O)=O)C)C(O)CC(N)C(O)=O
• InChI: InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=45.2802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.224 g/mol
• logS: 0.68525
• SlogP: -2.0762
• Reactive groups: 0

Topological Properties

• Globularity: 0.111145
• Sterimol/B1: 2.11394
• Sterimol/B2: 3.316
• Sterimol/B3: 3.51852
• Sterimol/B4: 6.4529
• Sterimol/L: 12.0611

Surface and Volume Properties

• Accessible surface: 439.761
• Positive charged surface: 300.22
• Negative charged surface: 139.541
• Volume: 207.75
• Hydrophobic surface: 122.782
• Hydrophilic surface: 316.979

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1