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PUBCHEM-ZINC04521590

 MMsINC code: MMs03127844
Type: Neutral
Formula: C5H9NO3
SMILES:   OC1CCNC1C(O)=O
InChI:   InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.49861  SlogP: -1.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219119  Sterimol/B1: 2.97038  Sterimol/B2: 3.0247  Sterimol/B3: 3.17686
  Sterimol/B4: 4.02978  Sterimol/L: 9.03892 
 
 Surface and Volume Properties
  Accessible surface: 293.556  Positive charged surface: 214.488  Negative charged surface: 79.0681  Volume: 119.375
  Hydrophobic surface: 135.27  Hydrophilic surface: 158.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.