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PUBCHEM-ZINC06036998

 MMsINC code: MMs03506974
Type: Neutral
Formula: C8H17NO4
SMILES:   OC(C(N(C)C)C(O)C=O)C(O)C
InChI:   InChI=1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=145.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.227 g/mol  logS: 0.75943  SlogP: -1.7819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215217  Sterimol/B1: 3.06301  Sterimol/B2: 3.39231  Sterimol/B3: 3.5887
  Sterimol/B4: 4.64837  Sterimol/L: 11.1399 
 
 Surface and Volume Properties
  Accessible surface: 362.467  Positive charged surface: 274.313  Negative charged surface: 88.1536  Volume: 179.625
  Hydrophobic surface: 202.984  Hydrophilic surface: 159.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.