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PEPTECH-ZINC02042752

 MMsINC code: MMs02616186
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)CC(N)CCC(O)=O
InChI:   InChI=1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.302601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.76081  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748283  Sterimol/B1: 2.67935  Sterimol/B2: 2.77682  Sterimol/B3: 3.0205
  Sterimol/B4: 3.96816  Sterimol/L: 12.8075 
 
 Surface and Volume Properties
  Accessible surface: 344.847  Positive charged surface: 227.248  Negative charged surface: 117.599  Volume: 144
  Hydrophobic surface: 109.212  Hydrophilic surface: 235.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02616187
PEPTECH-ZINC02042752