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NCID-ZINC04720896

 MMsINC code: MMs02396772
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1N(CCC1)C(=O)CCC
InChI:   InChI=1/C8H13NO2/c1-2-4-7(10)9-6-3-5-8(9)11/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.76772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.00131  SlogP: 0.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542001  Sterimol/B1: 2.68184  Sterimol/B2: 2.7932  Sterimol/B3: 3.26988
  Sterimol/B4: 4.1014  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 356.406  Positive charged surface: 261.94  Negative charged surface: 94.4662  Volume: 158
  Hydrophobic surface: 264.897  Hydrophilic surface: 91.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.