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NCID-ZINC01687191

 MMsINC code: MMs02319884
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(=O)NCC(O)C)C
InChI:   InChI=1/C6H13NO3/c1-4(8)3-7-6(10)5(2)9/h4-5,8-9H,3H2,1-2H3,(H,7,10)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.01245  SlogP: -1.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629207  Sterimol/B1: 2.86521  Sterimol/B2: 2.96855  Sterimol/B3: 3.30357
  Sterimol/B4: 3.81767  Sterimol/L: 11.7232 
 
 Surface and Volume Properties
  Accessible surface: 356.328  Positive charged surface: 251.38  Negative charged surface: 104.948  Volume: 145.625
  Hydrophobic surface: 175.483  Hydrophilic surface: 180.845
 
 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.