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NCID-ZINC03875092

 MMsINC code: MMs02381733
Type: Neutral
Formula: C4H7NO5
SMILES:   OC(C(N)C(O)=O)C(O)=O
InChI:   InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.102 g/mol  logS: 0.92896  SlogP: -2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235937  Sterimol/B1: 2.62378  Sterimol/B2: 2.96586  Sterimol/B3: 3.35764
  Sterimol/B4: 3.97112  Sterimol/L: 9.4039 
 
 Surface and Volume Properties
  Accessible surface: 295.438  Positive charged surface: 169.208  Negative charged surface: 126.229  Volume: 116.375
  Hydrophobic surface: 30.8392  Hydrophilic surface: 264.5988
 
 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
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Ions/Tautomers related molecules


MMs02381734
NCID-ZINC03875092