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NCID-ZINC05492902

 MMsINC code: MMs02466331
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1CC(N(CC1)C)C(O)=O
InChI:   InChI=1/C7H13NO3/c1-8-3-2-5(9)4-6(8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=30.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.16589  SlogP: -0.4739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137698  Sterimol/B1: 2.47259  Sterimol/B2: 2.84138  Sterimol/B3: 2.92434
  Sterimol/B4: 5.57461  Sterimol/L: 9.74953 
 
 Surface and Volume Properties
  Accessible surface: 336.444  Positive charged surface: 261.483  Negative charged surface: 74.9608  Volume: 151.375
  Hydrophobic surface: 201.922  Hydrophilic surface: 134.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.