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PUBCHEM-ZINC04202765

 MMsINC code: MMs03099024
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1CNCC1C
InChI:   InChI=1/C6H11NO2/c1-4-2-7-3-5(4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.33782  SlogP: -0.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210074  Sterimol/B1: 2.31783  Sterimol/B2: 2.59213  Sterimol/B3: 3.3312
  Sterimol/B4: 5.69094  Sterimol/L: 9.1692 
 
 Surface and Volume Properties
  Accessible surface: 306.767  Positive charged surface: 229.86  Negative charged surface: 76.9063  Volume: 128.5
  Hydrophobic surface: 163.277  Hydrophilic surface: 143.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.