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ALFAAESAR-ZINC04763049

 MMsINC code: MMs00024991
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC(=O)C)CCC
InChI:   InChI=1/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.81051  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110149  Sterimol/B1: 2.64861  Sterimol/B2: 2.66888  Sterimol/B3: 3.30768
  Sterimol/B4: 6.63622  Sterimol/L: 11.0164 
 
 Surface and Volume Properties
  Accessible surface: 365.172  Positive charged surface: 239.182  Negative charged surface: 125.99  Volume: 159.125
  Hydrophobic surface: 211.574  Hydrophilic surface: 153.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00024992
ALFAAESAR-ZINC04763049