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ACROSORGANICS-ZINC02558242

 MMsINC code: MMs00014261
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1CC(N)C=C1
InChI:   InChI=1/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1-2,4-5H,3,7H2,(H,8,9)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=9.06152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.10935  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415411  Sterimol/B1: 2.37382  Sterimol/B2: 3.16593  Sterimol/B3: 3.96642
  Sterimol/B4: 4.15505  Sterimol/L: 8.66412 
 
 Surface and Volume Properties
  Accessible surface: 291.566  Positive charged surface: 198.528  Negative charged surface: 93.0382  Volume: 121
  Hydrophobic surface: 127.537  Hydrophilic surface: 164.029
 
 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.