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ACROSORGANICS-ZINC02170258

 MMsINC code: MMs00013182
Type: Neutral
Formula: C4H9NO3
SMILES:   O(C(=O)C(N)CO)C
InChI:   InChI=1/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.51247  SlogP: -1.521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105888  Sterimol/B1: 2.78337  Sterimol/B2: 2.8266  Sterimol/B3: 3.00055
  Sterimol/B4: 4.10571  Sterimol/L: 9.69445 
 
 Surface and Volume Properties
  Accessible surface: 298.101  Positive charged surface: 236.684  Negative charged surface: 61.4173  Volume: 113
  Hydrophobic surface: 153.182  Hydrophilic surface: 144.919
 
 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.