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NCID-ZINC01698672

 MMsINC code: MMs02328981
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.1306 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: 0.0890718  Sterimol/B1: 2.21699  Sterimol/B2: 2.25342  Sterimol/B3: 3.61924
  Sterimol/B4: 4.66059  Sterimol/L: 11.886 
 
 Surface and Volume Properties
  Accessible surface: 362.101  Positive charged surface: 287.126  Negative charged surface: 74.9749  Volume: 145.625
  Hydrophobic surface: 240.637  Hydrophilic surface: 121.464
 
 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.