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PUBCHEM-ZINC02041792

 MMsINC code: MMs02863267
Type: Neutral
Formula: C6H13NO3
SMILES:   O(CCNC(=O)C(O)C)C
InChI:   InChI=1/C6H13NO3/c1-5(8)6(9)7-3-4-10-2/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=31.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.03042  SlogP: -0.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635188  Sterimol/B1: 2.24452  Sterimol/B2: 2.56453  Sterimol/B3: 3.25586
  Sterimol/B4: 5.20669  Sterimol/L: 11.9152 
 
 Surface and Volume Properties
  Accessible surface: 364.224  Positive charged surface: 290.75  Negative charged surface: 73.4742  Volume: 147.5
  Hydrophobic surface: 243.198  Hydrophilic surface: 121.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.