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PUBCHEM-ZINC04202509

 MMsINC code: MMs03098857
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CC1CCNC1
InChI:   InChI=1/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.42802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.33782  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122011  Sterimol/B1: 2.19039  Sterimol/B2: 2.80336  Sterimol/B3: 3.10174
  Sterimol/B4: 4.56591  Sterimol/L: 10.3124 
 
 Surface and Volume Properties
  Accessible surface: 311.483  Positive charged surface: 242.121  Negative charged surface: 69.3623  Volume: 127.25
  Hydrophobic surface: 185.934  Hydrophilic surface: 125.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.