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NCID-ZINC01631032

 MMsINC code: MMs02276080
Type: Neutral
Formula: C4H9NO4
SMILES:   OC(C(O)CO)C(=O)N
InChI:   InChI=1/C4H9NO4/c5-4(9)3(8)2(7)1-6/h2-3,6-8H,1H2,(H2,5,9)/t2-,3+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.119 g/mol  logS: 0.73852  SlogP: -2.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172111  Sterimol/B1: 2.84843  Sterimol/B2: 2.87326  Sterimol/B3: 3.61418
  Sterimol/B4: 3.69734  Sterimol/L: 9.74285 
 
 Surface and Volume Properties
  Accessible surface: 296.189  Positive charged surface: 199.385  Negative charged surface: 96.8031  Volume: 115.625
  Hydrophobic surface: 67.3561  Hydrophilic surface: 228.8329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.