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PUBCHEM-ZINC06562346

 MMsINC code: MMs03796311
Type: Neutral
Formula: C6H9NO3
SMILES:   OC1C=CCNC1C(O)=O
InChI:   InChI=1/C6H9NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-2,4-5,7-8H,3H2,(H,9,10)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.19456  SlogP: -1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140008  Sterimol/B1: 2.20462  Sterimol/B2: 2.61446  Sterimol/B3: 3.06892
  Sterimol/B4: 5.41665  Sterimol/L: 9.87272 
 
 Surface and Volume Properties
  Accessible surface: 306.659  Positive charged surface: 208.754  Negative charged surface: 97.9048  Volume: 127.875
  Hydrophobic surface: 106.902  Hydrophilic surface: 199.757
 
 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.