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NCID-ZINC05080490

 MMsINC code: MMs02437146
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(O)C(N)CC1CO
InChI:   InChI=1/C6H13NO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2,7H2/t3-,4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=45.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.89878  SlogP: -1.9523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179469  Sterimol/B1: 2.4824  Sterimol/B2: 2.67382  Sterimol/B3: 3.17164
  Sterimol/B4: 5.24123  Sterimol/L: 9.79295 
 
 Surface and Volume Properties
  Accessible surface: 325.398  Positive charged surface: 273.514  Negative charged surface: 51.8842  Volume: 140.25
  Hydrophobic surface: 147.618  Hydrophilic surface: 177.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02437147
NCID-ZINC05080490