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ACROSORGANICS-ZINC02043994

 MMsINC code: MMs00012793
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CC(N)C(O)=O)C
InChI:   InChI=1/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.57962  SlogP: -0.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1117  Sterimol/B1: 2.70346  Sterimol/B2: 2.828  Sterimol/B3: 3.0645
  Sterimol/B4: 4.19065  Sterimol/L: 9.76949 
 
 Surface and Volume Properties
  Accessible surface: 297.741  Positive charged surface: 229.139  Negative charged surface: 68.6029  Volume: 111.625
  Hydrophobic surface: 141.042  Hydrophilic surface: 156.699
 
 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.