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PUBCHEM-ZINC04102352

 MMsINC code: MMs03091833
Type: Neutral
Formula: C7H11NO4
SMILES:   OC1C(N)CC(=CC1O)C(O)=O
InChI:   InChI=1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.58117  SlogP: -1.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135877  Sterimol/B1: 2.96472  Sterimol/B2: 2.98515  Sterimol/B3: 3.19889
  Sterimol/B4: 5.12019  Sterimol/L: 10.4691 
 
 Surface and Volume Properties
  Accessible surface: 345.543  Positive charged surface: 240.945  Negative charged surface: 104.598  Volume: 151.75
  Hydrophobic surface: 93.2034  Hydrophilic surface: 252.3396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.