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NCID-ZINC01747081

 MMsINC code: MMs02361047
Type: Neutral
Formula: C7H15NO4
SMILES:   O(C(OCC)C(N)C(O)=O)CC
InChI:   InChI=1/C7H15NO4/c1-3-11-7(12-4-2)5(8)6(9)10/h5,7H,3-4,8H2,1-2H3,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: -0.09817  SlogP: -0.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223257  Sterimol/B1: 2.33077  Sterimol/B2: 3.2014  Sterimol/B3: 3.75611
  Sterimol/B4: 7.09587  Sterimol/L: 11.0264 
 
 Surface and Volume Properties
  Accessible surface: 396.847  Positive charged surface: 286.71  Negative charged surface: 110.137  Volume: 170.5
  Hydrophobic surface: 203.91  Hydrophilic surface: 192.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.