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ALFAAESAR-ZINC01666925

 MMsINC code: MMs00021671
Type: Neutral
Formula: C6H12N2O4
SMILES:   OCCNC(=O)C(=O)NCCO
InChI:   InChI=1/C6H12N2O4/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.4694  SlogP: -2.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366324  Sterimol/B1: 2.37495  Sterimol/B2: 2.58337  Sterimol/B3: 3.00025
  Sterimol/B4: 4.22131  Sterimol/L: 13.2669 
 
 Surface and Volume Properties
  Accessible surface: 392.384  Positive charged surface: 302.071  Negative charged surface: 90.3126  Volume: 161.25
  Hydrophobic surface: 185.909  Hydrophilic surface: 206.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.