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PUBCHEM-ZINC05828384

 MMsINC code: MMs03403879
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)CCC(N)CCC(O)=O
InChI:   InChI=1/C7H13NO4/c8-5(1-3-6(9)10)2-4-7(11)12/h5H,1-4,8H2,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.75291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.55904  SlogP: 0.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593624  Sterimol/B1: 2.77734  Sterimol/B2: 2.91153  Sterimol/B3: 3.00085
  Sterimol/B4: 4.05259  Sterimol/L: 14.0166 
 
 Surface and Volume Properties
  Accessible surface: 376.447  Positive charged surface: 254.049  Negative charged surface: 122.398  Volume: 162.875
  Hydrophobic surface: 133.075  Hydrophilic surface: 243.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03403880
PUBCHEM-ZINC05828384