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NCID-ZINC05105602

 MMsINC code: MMs02441875
Type: Neutral
Formula: C6H9NO3
SMILES:   OC1CC(=O)N(CC)C1=O
InChI:   InChI=1/C6H9NO3/c1-2-7-5(9)3-4(8)6(7)10/h4,8H,2-3H2,1H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.18668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.19986  SlogP: -0.8739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165126  Sterimol/B1: 2.23748  Sterimol/B2: 3.40932  Sterimol/B3: 3.53175
  Sterimol/B4: 4.44167  Sterimol/L: 9.2441 
 
 Surface and Volume Properties
  Accessible surface: 312.544  Positive charged surface: 201.261  Negative charged surface: 111.283  Volume: 129.375
  Hydrophobic surface: 161.606  Hydrophilic surface: 150.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.