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PUBCHEM-ZINC01532854

 MMsINC code: MMs02813765
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C(=O)CCCN
InChI:   InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.30722  SlogP: -0.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435844  Sterimol/B1: 2.42863  Sterimol/B2: 2.53738  Sterimol/B3: 2.95032
  Sterimol/B4: 3.54924  Sterimol/L: 11.6866 
 
 Surface and Volume Properties
  Accessible surface: 313.612  Positive charged surface: 215.919  Negative charged surface: 97.6926  Volume: 121.625
  Hydrophobic surface: 108.113  Hydrophilic surface: 205.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.