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PUBCHEM-ZINC02043406

 MMsINC code: MMs02864046
Type: Neutral
Formula: C4H9NO4
SMILES:   OC(O)CC(N)C(O)=O
InChI:   InChI=1/C4H9NO4/c5-2(4(8)9)1-3(6)7/h2-3,6-7H,1,5H2,(H,8,9)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.07664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.119 g/mol  logS: 1.04484  SlogP: -1.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168909  Sterimol/B1: 2.47548  Sterimol/B2: 3.02381  Sterimol/B3: 3.59595
  Sterimol/B4: 3.99186  Sterimol/L: 9.59363 
 
 Surface and Volume Properties
  Accessible surface: 304.247  Positive charged surface: 204.897  Negative charged surface: 99.3499  Volume: 118
  Hydrophobic surface: 58.8675  Hydrophilic surface: 245.3795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.