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PUBCHEM-ZINC05425877

 MMsINC code: MMs03266698
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)C1N(O)CCCC1
InChI:   InChI=1/C6H11NO3/c8-6(9)5-3-1-2-4-7(5)10/h5,10H,1-4H2,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.08914  SlogP: 0.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153827  Sterimol/B1: 2.37608  Sterimol/B2: 2.66077  Sterimol/B3: 3.08486
  Sterimol/B4: 5.85289  Sterimol/L: 9.9419 
 
 Surface and Volume Properties
  Accessible surface: 315.641  Positive charged surface: 228.416  Negative charged surface: 87.2246  Volume: 134.125
  Hydrophobic surface: 180.402  Hydrophilic surface: 135.239
 
 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


MMs03266699
PUBCHEM-ZINC05425877