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NCID-ZINC00410222

MMsINC code: MMs02216995

Type: Neutral
Formula: C7H11NO5
SMILES:   O(C(=O)C(NC(=O)C)C(OC)=O)C
InChI:   InChI=1/C7H11NO5/c1-4(9)8-5(6(10)12-2)7(11)13-3/h5H,1-3H3,(H,8,9)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: -0.58681  SlogP: -1.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13657  Sterimol/B1: 2.73356  Sterimol/B2: 3.79537  Sterimol/B3: 5.17172
  Sterimol/B4: 5.17272  Sterimol/L: 10.2946 
 
 Surface and Volume Properties
  Accessible surface: 388.947  Positive charged surface: 301.311  Negative charged surface: 87.6351  Volume: 167.125
  Hydrophobic surface: 287.024  Hydrophilic surface: 101.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.