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PUBCHEM-ZINC04098567

 MMsINC code: MMs03091081
Type: Ionized
Formula: C8H15NO4
SMILES:   OC1C2[NH+](CCC2O)C(CO)C1[O-]
InChI:   InChI=1/C8H14NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-11,13H,1-3H2/q-1/p+1/t4-,5+,6+,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.77515  SlogP: -3.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196398  Sterimol/B1: 2.22257  Sterimol/B2: 2.66593  Sterimol/B3: 3.56804
  Sterimol/B4: 6.53895  Sterimol/L: 10.4259 
 
 Surface and Volume Properties
  Accessible surface: 360.581  Positive charged surface: 271.947  Negative charged surface: 88.6339  Volume: 172.25
  Hydrophobic surface: 179.329  Hydrophilic surface: 181.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03091080
PUBCHEM-ZINC04098567