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NCID-ZINC01707281

 MMsINC code: MMs02335520
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(=O)CNC(=O)CO)CC
InChI:   InChI=1/C6H11NO4/c1-2-11-6(10)3-7-5(9)4-8/h8H,2-4H2,1H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.29595  SlogP: -1.342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244015  Sterimol/B1: 2.3749  Sterimol/B2: 2.37574  Sterimol/B3: 3.14636
  Sterimol/B4: 3.38544  Sterimol/L: 14.1763 
 
 Surface and Volume Properties
  Accessible surface: 368.339  Positive charged surface: 267.358  Negative charged surface: 100.98  Volume: 146.75
  Hydrophobic surface: 192.048  Hydrophilic surface: 176.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.