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APOLLO-ZINC01671843

 MMsINC code: MMs00049717
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(CC(O)=O)CN(C)C
InChI:   InChI=1/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=21.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.83635  SlogP: -0.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108115  Sterimol/B1: 2.51408  Sterimol/B2: 3.08353  Sterimol/B3: 3.37475
  Sterimol/B4: 4.27398  Sterimol/L: 11.7191 
 
 Surface and Volume Properties
  Accessible surface: 346.416  Positive charged surface: 274.703  Negative charged surface: 71.7134  Volume: 145.75
  Hydrophobic surface: 208.65  Hydrophilic surface: 137.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.