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NCID-ZINC02035036

 MMsINC code: MMs02378777
Type: Neutral
Formula: C5H7NO2
SMILES:   O=C1NC(=O)CC1C
InChI:   InChI=1/C5H7NO2/c1-3-2-4(7)6-5(3)8/h3H,2H2,1H3,(H,6,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.90839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.26487  SlogP: -0.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208758  Sterimol/B1: 2.5232  Sterimol/B2: 3.21595  Sterimol/B3: 3.45358
  Sterimol/B4: 4.17459  Sterimol/L: 8.36121 
 
 Surface and Volume Properties
  Accessible surface: 270.756  Positive charged surface: 163.408  Negative charged surface: 107.348  Volume: 105.5
  Hydrophobic surface: 118.911  Hydrophilic surface: 151.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.