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NCID-ZINC01868377

 MMsINC code: MMs02375563
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C(NC(=O)C)CCC(=O)C
InChI:   InChI=1/C8H13NO4/c1-5(10)3-4-7(8(12)13)9-6(2)11/h7H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.18871  SlogP: -0.0551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085359  Sterimol/B1: 2.89388  Sterimol/B2: 3.12563  Sterimol/B3: 3.52974
  Sterimol/B4: 6.33804  Sterimol/L: 11.9809 
 
 Surface and Volume Properties
  Accessible surface: 401.383  Positive charged surface: 243.888  Negative charged surface: 157.495  Volume: 177.5
  Hydrophobic surface: 232.185  Hydrophilic surface: 169.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02375564
NCID-ZINC01868377