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PUBCHEM-ZINC01530302

 MMsINC code: MMs02813296
Type: Neutral
Formula: C5H9NO4
SMILES:   OC(CC(=O)C(O)=O)CN
InChI:   InChI=1/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.71153  SlogP: -1.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711371  Sterimol/B1: 2.57017  Sterimol/B2: 2.70352  Sterimol/B3: 2.90384
  Sterimol/B4: 3.72838  Sterimol/L: 11.6743 
 
 Surface and Volume Properties
  Accessible surface: 319.365  Positive charged surface: 213.081  Negative charged surface: 106.283  Volume: 128.5
  Hydrophobic surface: 85.1241  Hydrophilic surface: 234.2409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.