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PUBCHEM-ZINC04831022

 MMsINC code: MMs03176890
Type: Neutral
Formula: C6H13NO3
SMILES:   O(C(C)C)C(=O)C(N)CO
InChI:   InChI=1/C6H13NO3/c1-4(2)10-6(9)5(7)3-8/h4-5,8H,3,7H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.14195  SlogP: -0.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139685  Sterimol/B1: 2.26867  Sterimol/B2: 2.87569  Sterimol/B3: 3.94031
  Sterimol/B4: 4.11928  Sterimol/L: 10.8804 
 
 Surface and Volume Properties
  Accessible surface: 354.281  Positive charged surface: 258.03  Negative charged surface: 96.251  Volume: 146.875
  Hydrophobic surface: 176.653  Hydrophilic surface: 177.628
 
 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.