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PUBCHEM-ZINC02167984

 MMsINC code: MMs02879389
Type: Neutral
Formula: C6H9NO3
SMILES:   O1C(C)C(NC(=O)C1=O)C
InChI:   InChI=1/C6H9NO3/c1-3-4(2)10-6(9)5(8)7-3/h3-4H,1-2H3,(H,7,8)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.97454  SlogP: -0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384694  Sterimol/B1: 2.80697  Sterimol/B2: 3.4182  Sterimol/B3: 3.48215
  Sterimol/B4: 4.62883  Sterimol/L: 8.35208 
 
 Surface and Volume Properties
  Accessible surface: 300.652  Positive charged surface: 175.647  Negative charged surface: 125.005  Volume: 129.875
  Hydrophobic surface: 129.46  Hydrophilic surface: 171.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.