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NCID-ZINC01724610

 MMsINC code: MMs02348597
Type: Neutral
Formula: C8H13NO5
SMILES:   O(C(=O)CN(C(=O)C)CC(OC)=O)C
InChI:   InChI=1/C8H13NO5/c1-6(10)9(4-7(11)13-2)5-8(12)14-3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.194 g/mol  logS: -0.48082  SlogP: -0.8191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861191  Sterimol/B1: 2.52038  Sterimol/B2: 2.75948  Sterimol/B3: 3.65442
  Sterimol/B4: 6.32428  Sterimol/L: 13.3987 
 
 Surface and Volume Properties
  Accessible surface: 421.2  Positive charged surface: 313.31  Negative charged surface: 107.89  Volume: 186.5
  Hydrophobic surface: 306.712  Hydrophilic surface: 114.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.