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NCID-ZINC04991605

 MMsINC code: MMs02425328
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(N)CC=O)C(O)C
InChI:   InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.8815  SlogP: -1.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234471  Sterimol/B1: 3.09001  Sterimol/B2: 3.67432  Sterimol/B3: 3.71031
  Sterimol/B4: 3.87765  Sterimol/L: 10.058 
 
 Surface and Volume Properties
  Accessible surface: 332.207  Positive charged surface: 228.933  Negative charged surface: 103.274  Volume: 143.875
  Hydrophobic surface: 123.942  Hydrophilic surface: 208.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02425329
NCID-ZINC04991605