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ASINEX-ZINC01583321

 MMsINC code: MMs00255353
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1CC(NC1)C(OCC)=O
InChI:   InChI=1/C7H13NO3/c1-2-11-7(10)6-3-5(9)4-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.24093  SlogP: -0.7277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739816  Sterimol/B1: 2.81032  Sterimol/B2: 2.87679  Sterimol/B3: 3.10093
  Sterimol/B4: 3.92814  Sterimol/L: 12.4112 
 
 Surface and Volume Properties
  Accessible surface: 365.386  Positive charged surface: 278.852  Negative charged surface: 86.5336  Volume: 153.25
  Hydrophobic surface: 231.565  Hydrophilic surface: 133.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.